rac-methyl (3R,4S)-4-phenylpyrrolidine-3-carboxylate hydrochloride - ≥97% , CAS No.874367-19-8

CAS: 874367-19-8 Cat. No.: R958246 Molecular Weight: 241.710 EC Number: 822-557-6

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)[C@H]1CNC[C@@H]1C2=CC=CC=C2.Cl
• IUPAC Name: methyl (3R,4S)-4-phenylpyrrolidine-3-carboxylate;hydrochloride
• InChIKey: LBUJDEHQFGPGOH-DHXVBOOMSA-N
• INCHI: 1S/C12H15NO2.ClH/c1-15-12(14)11-8-13-7-10(11)9-5-3-2-4-6-9;/h2-6,10-11,13H,7-8H2,1H3;1H/t10-,11+;/m1./s1
• Molecular Weight: 241.710

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Pyrrolidine carboxylic acids Fatty acid esters Benzene and substituted derivatives Pyrroles Methyl esters Amino acids and derivatives Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - Fatty acid ester - Fatty acyl - Benzenoid - Monocyclic benzene moiety - Methyl ester - Pyrrole - Carboxylic acid ester - Amino acid or derivatives - Azacycle - Secondary amine - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Amine - 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 241.710 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 241.087 Da
• Monoisotopic Mass: 241.087 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 224.000
• 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: 2

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