(3R,4S)-Methyl 4-(4-chlorophenyl)pyrrolidine-3-carboxylate - ≥98% , CAS No.813425-70-6

CAS: 813425-70-6 Cat. No.: R1345078 Molecular Weight: 239.7 PubChem CID: 40429317

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1CNCC1C2=CC=C(C=C2)Cl
• IUPAC Name: methyl (3R,4S)-4-(4-chlorophenyl)pyrrolidine-3-carboxylate
• InChIKey: SFAIJGZFZQBGLO-MNOVXSKESA-N
• INCHI: 1S/C12H14ClNO2/c1-16-12(15)11-7-14-6-10(11)8-2-4-9(13)5-3-8/h2-5,10-11,14H,6-7H2,1H3/t10-,11+/m1/s1
• PubChem CID: 40429317
• Molecular Weight: 239.7

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 Chlorobenzenes Aralkylamines Aryl chlorides Pyrroles Methyl esters Amino acids and derivatives Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - Aralkylamine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Methyl ester - Pyrrole - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Secondary amine - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - 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: 239.700 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 239.071 Da
• Monoisotopic Mass: 239.071 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 251.000
• 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