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(3R,4S)-rel-1-(tert-Butoxycarbonyl)-4-(2-cyanophenyl)pyrrolidine-3-carboxylic acid - 95%, high purity , CAS No.1161787-84-3
Basic Description
Synonyms
1161787-84-3 | (3R,4S)-1-(tert-Butoxycarbonyl)-4-(2-cyanophenyl)pyrrolidine-3-carboxylic acid | 1394827-49-6 | (3R,4S)-4-(2-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid | (3R,4S)-rel-1-(tert-Butoxycarbonyl)-4-(2-cyanophenyl)pyrro
Specifications & Purity
≥95%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyrrolidines
Subclass
Phenylpyrrolidines
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpyrrolidines
Alternative Parents
Pyrrolidine carboxylic acids Benzonitriles Pyrroles Carbamate esters Tertiary amines Amino acids Nitriles Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
3-phenylpyrrolidine - Benzonitrile - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Pyrrole - Amino acid or derivatives - Tertiary amine - Amino acid - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Cyanide - Carbonyl group - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
(3R,4S)-4-(2-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
INCHI
InChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)19-9-13(14(10-19)15(20)21)12-7-5-4-6-11(12)8-18/h4-7,13-14H,9-10H2,1-3H3,(H,20,21)/t13-,14+/m1/s1
InChIKey
BHWWHVJMCKAYGA-KGLIPLIRSA-N
Smiles
CC(C)(C)OC(=O)N1CC(C(C1)C(=O)O)C2=CC=CC=C2C#N
Isomeric SMILES
CC(C)(C)OC(=O)N1C[C@@H]([C@H](C1)C(=O)O)C2=CC=CC=C2C#N
PubChem CID
46839591
Molecular Weight
316.35
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
316.350 g/mol
XLogP3
1.900
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
4
Exact Mass
316.142 Da
Monoisotopic Mass
316.142 Da
Topological Polar Surface Area
90.600 Ų
Heavy Atom Count
23
Formal Charge
0
Complexity
516.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
2
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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