1-(2-Chloro-4-fluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid - ≥95% , CAS No.1291839-95-6

CAS: 1291839-95-6 Cat. No.: C948512 Molecular Weight: 271.68 PubChem CID: 50928065

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(CN(C1=O)CC2=C(C=C(C=C2)F)Cl)C(=O)O
• IUPAC Name: 1-[(2-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• InChIKey: XPJIRXVDJCKLGO-UHFFFAOYSA-N
• INCHI: 1S/C12H11ClFNO3/c13-10-4-9(14)2-1-7(10)5-15-6-8(12(17)18)3-11(15)16/h1-2,4,8H,3,5-6H2,(H,17,18)
• Isomeric SMILES: C1C(CN(C1=O)CC2=C(C=C(C=C2)F)Cl)C(=O)O
• PubChem CID: 50928065
• Molecular Weight: 271.68

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Pyrrolidones
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxoprolines
• Alternative Parents: Pyrrolidine carboxylic acids Fluorobenzenes Chlorobenzenes Pyrrolidine-2-ones Aryl chlorides Aryl fluorides N-alkylpyrrolidines Tertiary carboxylic acid amides Tertiary amines Amino acids Lactams Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - Oxoproline - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - N-alkylpyrrolidine - 2-pyrrolidone - Tertiary carboxylic acid amide - Amino acid or derivatives - Amino acid - Carboxamide group - Tertiary amine - Lactam - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Amine - Organic oxide - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oxoprolines. These are compounds containing an oxoproline moiety, which consists of a pyrrolidine ring bearing a carboxylic acid group at the ring position 2, and a ketone group.
• 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: 271.670 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 271.041 Da
• Monoisotopic Mass: 271.041 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 352.000
• 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