Category: 3976-69-0

Let’s face it, organic chemistry can seem difficult to learn. Especially from a beginner’s point of view. Like 3976-69-0, Name is (R)-Methyl 3-hydroxybutanoate. In a document, author is Dangat, Yuvraj, introducing its new discovery. Formula: C5H10O3.

For catalytic asymmetric hydroformylation (AHF) of alkenes to chiral aldehydes, though a topic of high interest, the contemporary developments remain largely empirical owing to rather limited molecular insights on the origin of enantioselectivity. Given this gap, herein, we present the mechanistic details of Rh-(S,S)-YanPhos-catalyzed AHF of alpha-methylstyrene, as obtained through a comprehensive DFT (omega-B97XD and M06) study. The challenges with the double axially chiral YanPhos, bearing an N-benzyl BINOL-phosphoramidite and a BINAP-bis(3,54-Bu-aryl)phosphine, are addressed through exhaustive conformational sampling. The C-H center dot center dot center dot pi, pi center dot center dot center dot pi, and lone pair center dot center dot center dot pi it noncovalent interactions (NCIs) between the N-benzyl and the rest of the chiral ligand limit the N-benzyl conformers. Similarly, the C-H center dot center dot center dot pi and pi center dot center dot center dot pi – NCIs between the chiral catalyst and alpha-methylstyrene render the siface binding to the Rh-center more preferred over the re-face. The transition state (TS) for the regiocontrolling migratory insertion, triggered by the Rh-hydride addition to the alkene, to the more substituted alpha-carbon is 3.6 kcal/mol lower than that to the beta-carbon, thus favoring the linear chiral aldehyde over the achiral branched alternative. In the linear pathway, the TS for the hydride addition to the si-face is 1.5 kcal/mol lower than that to the re-face, with a predicted ee of 85% for the S aldehyde (expt. 87%). The energetic span analysis reveals the reductive elimination as the turnover determining step for the preferred S linear aldehyde. These molecular insights could become valuable for exploiting AHF reactions for substituted alkenes and for eventual industrial implementation.

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Chiral Catalysts,
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Enzymes are biological catalysts that produce large increases in reaction rates and tend to be specific for certain reactants and products, Name: (R)-Methyl 3-hydroxybutanoate, 3976-69-0, Name is (R)-Methyl 3-hydroxybutanoate, molecular formula is C5H10O3, belongs to chiral-catalyst compound. In a document, author is Qiao, Yan, introduce the new discover.

The N-Heterocyclic carbenes (NHC)-catalyzed annulations of C-60 with alpha,beta-unsaturated aldehydes represent as an attractive method for C-60 functionalization, but the detailed reaction mechanism and chemoselectivity- as well as regioselectivity-determining factors remain elusive. In this study, the reactions were investigated using DFT method, which show that the homoenolate intermediates can undergo [3 + 2]/[4 + 2] annulations with C-60 depending on the substituent groups on it. The homoenolate intermediate devoid of beta-methylene substituent group can react with C-60 forming a fullerenyl anion species, which then undergo tautomerization followed by intramolecular cyclization and catalyst elimination to afford the [3 + 2] cycloadducts. The tautomerization step was demonstrated to be rate-determining, and EtOH in combination with 1,4-benzoquinone (BQ) can lower the free energy barrier for this reaction step. In contrast, the homoenolate intermediates with beta-methylene substituent groups can preferentially undergo oxidation by 3,3′,5,5′-tetra-tert-butyldiphenoquinone (DQ) followed by deprotonation to generate the azolium dienolate, which can then react with C-60 through [4 + 2] rather than [3 + 2] annulations. For both the two kinds of annulations, [6,6]-regioselectivities can be successfully predicted by Parr function analyses on the first CC- bond formation intermediates. The computational results open a convenient door for prediction and rational design of NHC-catalyzed annulation reactions involving C-60 with special regioselectivities.

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Chemistry is the experimental and theoretical study of materials on their properties at both the macroscopic and microscopic levels. 3976-69-0, Name is (R)-Methyl 3-hydroxybutanoate, molecular formula is C5H10O3. In an article, author is Martin, Laura,once mentioned of 3976-69-0, Product Details of 3976-69-0.

Two novel polymers of intrinsic microporosity decorated with chiral thioureas have been used as recoverable organocatalysts in enantioselective alpha-amination of 3-aryl-substituted oxindoles, creating a quaternary stereocenter. Both catalysts were able to promote the reaction in excellent yields and good enantioselection. Catalyst II, with a pyridyl nucleus, was used in recycling experiments maintaining the activity without additional reactivation, and in flow processes allowing the synthesis of the amination product in multigram scale.

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The reaction rate of a catalyzed reaction is faster than the reaction rate of the uncatalyzed reaction at the same temperature. 3976-69-0, Name is (R)-Methyl 3-hydroxybutanoate, SMILES is C[C@@H](O)CC(OC)=O, in an article , author is Dong, Jinqiao, once mentioned of 3976-69-0, Category: chiral-catalyst.

CONSPECTUS: Chirality is a pervasive structural feature of nature and crucial to the organization and function of nearly all biological systems. At the molecular level, the biased availability of enantiomers in nucleic and amino acids forms the basis for asymmetry. However, chirality expression in natural systems remains complex and intriguing across differing length scales. The translation of chirality toward synthetic systems therefore not only is crucial for fundamental understanding but also may address key challenges in biochemistry and pharmacology. From a structural viewpoint, a fascinating class of cavity-containing supramolecular assemblies, homochiral metal-organic complexes (MOCs), provides a good opportunity to study enantioselective processes. Chiral MOCs are constructed by coordination-driven self-assembly, wherein relatively simple molecular precursors are allowed to assemble into structurally well-defined two-dimensional (2D) metallacycles or 3D metallacages spontaneously with complex and varied functions. These aesthetically appealing structures present nanocavities with space-restricted chiral microenvironments capable of interacting distinctly with molecularly asymmetric guests, which is highly beneficial to explore the relay of chiral information from locally chiral molecules to globally chiral supramolecules, which is a significant challenge. In this Account, we specifically discuss our research toward rationally designed, synthetically accessible chiral MOCs over the past 12 years. The globally supramolecular chirality demonstrated by these well-defined MOCs prominently exceeds the constitutive molecular chirality of the components. First, we discuss chirality transfer and amplification in the context of induction and transmission from the constituent organic ligands of self-assembled chiral metallacycles. The creation of subtly chiral microenvironments in the metallacyclic architectures results from a tiny conformational bias of inner hydrophobic groups, subsequently allowing them to interact very specifically with one enantiomer over the other, thus imparting outstanding enantioseparation properties. Second, we have designed a series of chiral metallacycles and helical metallacages that are able to deploy chiral NH groups with available hydrogen bonding capacity, together with hydrophobic/CH-pi interactions, bringing about cooperativity for binding of chiral substrates. It turns out that they can be used as artificial chiral receptors capable of exceptionally high enantiorecognition toward a wide range of biologically relevant molecules. Third, we recently developed a group of highly stable chiral metallacages that feature a catalytically confined nanospace with potential as supramolecular asymmetric catalysts. It has been suggested that the use of molecularly nanocaged chiral hosts in solution to substantially increase reactivity and enantioselectivity compared with the unconfined reactions, highlighting the intermetallic synergy, rationalizes the remarkable catalytic performance. Finally, we discuss our personal perspectives on the promises, opportunities, and key issues toward the future development of chiral MOCs. Needless to say that the fundamental understanding of the translation of chirality from molecular to supramolecular to macroscopic scales is crucial to unveil biological mechanisms. We hope the described supramolecular chirality of MOCs could be extendable to develop new and valuable chiral materials in chemistry, medicine, and beyond.

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Enzymes are biological catalysts that produce large increases in reaction rates and tend to be specific for certain reactants and products. 3976-69-0, Name is (R)-Methyl 3-hydroxybutanoate, molecular formula is C5H10O3, belongs to chiral-catalyst compound. In a document, author is Properzi, Roberta, introduce the new discover, Category: chiral-catalyst.

Carbocations can be categorized into classical carbenium ions and non-classical carbonium ions. These intermediates are ubiquitous in reactions of both fundamental and practical relevance, finding application in the petroleum industry as well as the discovery of new drugs and materials. Conveying stereochemical information to carbocations is therefore of interest to a range of chemical fields. While previous studies targeted systems proceeding through classical ions, enantiocontrol over their non-classical counterparts has remained unprecedented. Here we show that strong and confined chiral acids catalyse enantioselective reactions via the non-classical 2-norbornyl cation. This reactive intermediate is generated from structurally different precursors by leveraging the reactivity of various functional groups to ultimately deliver the same enantioenriched product. Our work demonstrates that tailored catalysts can act as suitable hosts for simple, non-functionalized carbocations via a network of non-covalent interactions. We anticipate that the methods described herein will provide catalytic accessibility to valuable carbocation systems.

Balanced chemical reaction does not necessarily reveal either the individual elementary reactions by which a reaction occurs or its rate law. In my other articles, you can also check out more blogs about 3976-69-0. Category: chiral-catalyst.

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Chiral Catalysts,
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The reaction rate of a catalyzed reaction is faster than the reaction rate of the uncatalyzed reaction at the same temperature. Name: (R)-Methyl 3-hydroxybutanoate, 3976-69-0, Name is (R)-Methyl 3-hydroxybutanoate, SMILES is C[C@@H](O)CC(OC)=O, in an article , author is Banerjee, Abhisek, once mentioned of 3976-69-0.

A N2O4 donor compartmental reduced Schiff base ligand, H2L [(2,2-dimethyl-1,3-propanediyl)bis(iminomethylene)bis(6-methoxyphenol)], obtained on 1:2 condensation of 2,2-dimethyl-1,3-propanediamine with ortho-vanillin followed by reduction with NaBH4 in methanol solution, has been used to prepare two cobalt complexes, [(N-3)(CoL)-L-III(mu-OAc)Co-II(N3)] (1) and [(mu-N-3)(2){(AcO)(CoLNa)-L-III(CH3OH)}(2)]2CH(3)OH (2). Complex 1 is a dinuclear mixed valence cobalt(III)/cobalt(II) complex with (CoO2CoII)-O-III core. Complex 2, on the other hand, is a tetranuclear cobalt(III)/sodium complex with CoO2Na(N-3)(2)NaO2Co core. Formation of complex 1 or 2 is mainly governed by the amount of cobalt(II) precursors present in the reaction mixture. Each complex has been characterized by elemental and spectral analysis. X-ray diffraction analysis has confirmed their structures. Complex 1 crystallized in a chiral space group Pna21 where both the cobalt(III) and cobalt(II) centers adopt six-coordinate distorted octahedral geometry with cobalt(III) and cobalt(II) centers residing respectivelyat inner N2O2 and outer O-4 cavities of the reduced Schiff base. Complex 2 crystallized in triclinic system with P1space group, where both cobalt(III) and sodium centers adopt distorted octahedral geometry. Oxidation states of cobalt centers have been confirmed by bond length consideration, BVS calculations as well as from room temperature magnetic moment measurement. Both complexes 1 and 2 show phenoxazinone synthase mimicking activity with kcat values 250.21 and 493.73 h(-1) respectively.

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Chiral Catalysts,
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Chemistry is an experimental science, Name: (R)-Methyl 3-hydroxybutanoate, and the best way to enjoy it and learn about it is performing experiments.Introducing a new discovery about 3976-69-0, Name is (R)-Methyl 3-hydroxybutanoate, molecular formula is C5H10O3, belongs to chiral-catalyst compound. In a document, author is Yan, Xingchen.

Dearomative functionalization of heteroaromatics, a readily available chemical feedstock, is one of the most straightforward approaches for the synthesis of three-dimensional, chiral heterocyclic systems, important synthetic building blocks for both synthetic chemistry and drug discovery. Despite significant efforts, direct nucleophilic additions to heteroaromatics have remained challenging because of the low reactivity of aromatic substrates associated with the loss of aromaticity, as well the regio- and stereoselectivities of the reaction. Here we present a catalytic system that leads to unprecedented, high-yielding dearomative C-4 functionalization of quinolines with organometallics with nearly absolute regio- and stereoselectivities and with a catalyst turnover number (TON) as high as 1000. The synergistic action of the chiral copper catalyst, Lewis acid, and Grignard reagents allows us to overcome the energetic barrier of the dearomatization process and leads to chiral products with selectivities reaching 99% in most cases. Molecular modeling provides important insights into the speciation and the origin of the regio- and enantioselectivity of the catalytic process. The results reveal that the role of the Lewis acid is not only to activate the substrate toward a potential nucleophilic addition but also to subtly control the regiochemistry by preventing the C-2 addition from happening.

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In an article, author is Eger, Elisabeth, once mentioned the application of 3976-69-0, Computed Properties of C5H10O3, Name is (R)-Methyl 3-hydroxybutanoate, molecular formula is C5H10O3, molecular weight is 118.13, MDL number is MFCD00063289, category is chiral-catalyst. Now introduce a scientific discovery about this category.

Stereoselective catalysts for the Pictet-Spengler reaction of tryptamines and aldehydes may allow a simple and fast approach to chiral 1-substituted tetrahydro-beta-carbolines. Although biocatalysts have previously been employed for the Pictet-Spengler reaction, not a single one accepts benzaldehyde and its substituted derivatives. To address this challenge, a combination of substrate walking and transfer of beneficial mutations between different wild-type backbones was used to develop a strictosidine synthase from Rauvolfia serpentina (RsSTR) into a suitable enzyme for the asymmetric Pictet-Spengler condensation of tryptamine and benzaldehyde derivatives. The double variant RsSTR V176L/V208A accepted various ortho-, meta- and para-substituted benzaldehydes and produced the corresponding chiral 1-aryl-tetrahydro-beta-carbolines with up to 99 % enantiomeric excess.

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3976-69-0, Name is (R)-Methyl 3-hydroxybutanoate, molecular formula is C5H10O3, belongs to chiral-catalyst compound, is a common compound. In a patnet, author is Wu, Yanfei, once mentioned the new application about 3976-69-0, Name: (R)-Methyl 3-hydroxybutanoate.

(S)-N-Boc-3-hydroxypiperidine [(S)-NBHP] is a key intermediate for the synthesis of mantle cell lymphoma drug, ibrutinib. Here, KpADH, an alcohol dehydrogenase from Kluyveromyces polyspora, exhibits evolutionary potential in the asymmetric reduction of N-Boc-3-piperidone (NBPO) to (S)-NBHP. By screening key residues in substrate binding pocket of KpADH, an excellent variant Y127W was obtained with 6-fold improved activity of 119.3 U mg(-1), 1.8-fold enhanced half-life of 147 h and strict S-stereoselectivity (>99% ee). When catalyzed by Y127W, a complete conversion of 600 g L-1 NBPO was achieved at a substrate to catalyst ratio (S/C) of 30 in 10 h. Based on crystal-structure of Y127W, molecular docking and dynamic simulations reveal hydrogen bonds formed between W127 and Boc group of NBPO, as well as improved structural stability mainly contribute to the increased catalytic activity and stereoselectivity of Y127W. This study offers guidance for engineering ADHs for biosynthesis of chiral heterocyclic alcohols, and provides insights into mechanisms in catalytic activity and stereoselectivity toward carbonyl-containing heterocyclic substrates.

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Synthetic Route of 3976-69-0, Children learn through play, and they learn more than adults might expect. Science experiments are a great way to spark their curiosity, 3976-69-0, Name is (R)-Methyl 3-hydroxybutanoate, SMILES is C[C@@H](O)CC(OC)=O, belongs to chiral-catalyst compound. In a article, author is Li, Xinjuan, introduce new discover of the category.

The development of intelligent polymeric materials to precisely control the catalytic sites of heterogeneous catalysts and enable highly efficient catalysis of a cascade reaction is of great significance. Here, the utilization of a polymer ionic liquid (PIL) containing two different anions facilitates the preparation of Ru-Pd catalysts with controllable phase transition temperatures and hydrophilic and hydrophobic surfaces. The combined multifunctionality, synergistic effects, micellar effects, aggregation effects, and temperature responsiveness of the nanocatalyst render it suitable for promoting selectively catalyzed Suzuki coupling and asymmetric transfer hydrogenation in water. Above the lower critical solution temperature (LCST) of the catalyst, it catalyzes only the coupling reaction with a high turnover number (TON) of up to 999.0. Below the LCST, the catalyst catalyzes only the asymmetric transfer hydrogenation with good catalytic activity and enantioselectivity. It is important that the catalyst can be simply and effectively recovered and recycled at least 10 times without significant loss of catalytic activity and enantioselectivity. This study also highlights the superiority of multifunctional heterogeneous catalysts based on PILs, which not only overcome limitations associated with low activity of heterogeneous catalysts but also realize selective reactions according to a temperature change, thereby improving the reactivity and enantioselectivity in multiple organic transformations.

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Chiral Catalysts,
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