1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 307874
• Molecular Formular: C11H9F2NO3
• Molecular Mass: 241.1908664
• Monoisotopic Mass: 241.05504959
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(c(cc1)F)F
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C11H9F2NO3/c12-8-2-1-7(4-9(8)13)14-5-6(11(16)17)3-10(14)15/h1-2,4,6H,3,5H2,(H,16,17)
• InChIKey: ZONVRPYTUSSRDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 496941-62-9
• MDL Number: MFCD03082778

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0362513
• LogD (pH = 7.4): -2.4125862
• Log P: 0.9660811
• Molar Refractivity: 53.4509 cm^3
• Polarizability: 20.137115 Å^3
• Polar Surface Area: 57.61 Å^2