1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 33073
• Molecular Formular: C12H12FNO3
• Molecular Mass: 237.2269832
• Monoisotopic Mass: 237.08012147
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1ccc(F)cc1
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C12H12FNO3/c13-10-3-1-8(2-4-10)6-14-7-9(12(16)17)5-11(14)15/h1-4,9H,5-7H2,(H,16,17)
• InChIKey: IYAFJFDPMVQTJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(4-Fluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid; 1-(4-fluorobenzyl)-5-oxo-3-pyrrolidinecarboxylic acid

Database IDs

• CAS Number: 96449-68-2
• MDL Number: MFCD03086215
• PubChem SID: 160996380
• PubChem CID: 2780702

CALCULATED PROPERTIES

• Molar Refractivity: 58.0695 cm^3
• Polarizability: 22.138891 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.9986167
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.62091696
• LogD (pH = 7.4): -2.2699697
• Log P: 0.8898938

PROPERTIES

Physical Property

• Melting Point: 149-153°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%