1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 31921
• Molecular Formular: C12H12FNO3
• Molecular Mass: 237.2269832
• Monoisotopic Mass: 237.08012147
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1c(F)cccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1ccccc1F
• InChI: InChI=1S/C12H12FNO3/c13-10-4-2-1-3-8(10)6-14-7-9(12(16)17)5-11(14)15/h1-4,9H,5-7H2,(H,16,17)
• InChIKey: HLGLVJXDNAWXLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(2-fluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid; 1-(2-Fluoro-benzyl)-5-oxo-pyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 845546-24-9
• MDL Number: MFCD08164334
• PubChem SID: 160995228
• PubChem CID: 16641941

CALCULATED PROPERTIES

• Acid pKa: 3.9991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.62045294
• LogD (pH = 7.4): -2.2696927
• Log P: 0.8898938
• Molar Refractivity: 58.0695 cm^3
• Polarizability: 22.138752 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false