1-(4-Fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid - ≥98% , CAS No.63675-02-5

CAS: 63675-02-5 Cat. No.: F987097 Molecular Weight: 237.23 EC Number: 961-212-5 PubChem CID: 56828972

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)N2CC(CC2=O)C(=O)O)F
• IUPAC Name: 1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• InChIKey: UTSIKWMYNNYFSX-UHFFFAOYSA-N
• INCHI: 1S/C12H12FNO3/c1-7-4-9(2-3-10(7)13)14-6-8(12(16)17)5-11(14)15/h2-4,8H,5-6H2,1H3,(H,16,17)
• Isomeric SMILES: CC1=C(C=CC(=C1)N2CC(CC2=O)C(=O)O)F
• PubChem CID: 56828972
• Molecular Weight: 237.23

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 Oxoprolines Toluenes Fluorobenzenes Pyrrolidine-2-ones Aryl fluorides Tertiary carboxylic acid amides Pyrroles Tertiary amines Amino acids Lactams Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Oxoproline - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Halobenzene - Fluorobenzene - Toluene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - 2-pyrrolidone - Pyrrolidone - Tertiary carboxylic acid amide - Pyrrole - Lactam - Carboxamide group - Amino acid - Amino acid or derivatives - Tertiary amine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organofluoride - Organic oxygen compound - Organohalogen 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: 237.230 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 237.08 Da
• Monoisotopic Mass: 237.08 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 334.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1