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

• ChemBase ID: 33867
• Molecular Formular: C12H12FNO3
• Molecular Mass: 237.2269832
• Monoisotopic Mass: 237.08012147
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1cc(F)ccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C12H12FNO3/c13-10-3-1-2-8(4-10)6-14-7-9(12(16)17)5-11(14)15/h1-4,9H,5-7H2,(H,16,17)
• InChIKey: FSLHDGFWLYQYCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 845546-23-8
• MDL Number: MFCD09040073
• PubChem SID: 160997174
• PubChem CID: 20109606

CALCULATED PROPERTIES

• Acid pKa: 3.9987028
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6208339
• LogD (pH = 7.4): -2.26992
• Log P: 0.8898938
• Molar Refractivity: 58.0695 cm^3
• Polarizability: 22.138878 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

Product Information

• Purity: 95+%; 97%