(3S,4R)-4-(o-tolyl)Pyrrolidine-3-carboxylic acid hydrochloride - ≥97% , CAS No.1049727-94-7

CAS: 1049727-94-7 Cat. No.: S1296659 Molecular Weight: 241.71

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC=CC=C1[C@@H]2CNC[C@H]2C(=O)O.Cl
• IUPAC Name: (3S,4R)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
• InChIKey: SZHUXHHHBXYABK-VZXYPILPSA-N
• INCHI: 1S/C12H15NO2.ClH/c1-8-4-2-3-5-9(8)10-6-13-7-11(10)12(14)15;/h2-5,10-11,13H,6-7H2,1H3,(H,14,15);1H/t10-,11+;/m0./s1
• Molecular Weight: 241.71

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 Toluenes Aralkylamines Pyrroles Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyrrolidine - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Toluene - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Pyrrole - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Azacycle - Secondary amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Amine - Hydrochloride - 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: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 241.087 Da
• Monoisotopic Mass: 241.087 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 242.000
• 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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