1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 13277
• Molecular Formular: C11H10FNO3
• Molecular Mass: 223.2004032
• Monoisotopic Mass: 223.06447141
• SMILES: C1C(CN(C1=O)c1ccccc1F)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccccc1F
• InChI: InChI=1S/C11H10FNO3/c12-8-3-1-2-4-9(8)13-6-7(11(15)16)5-10(13)14/h1-4,7H,5-6H2,(H,15,16)
• InChIKey: SPNFIZUVZRKIQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid; 1-(2-Fluoro-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 1998-86-3
• MDL Number: MFCD01330894
• PubChem SID: 160976584
• PubChem CID: 2926548

CALCULATED PROPERTIES

• Acid pKa: 3.792584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8859794
• LogD (pH = 7.4): -2.4423935
• Log P: 0.8233791
• Molar Refractivity: 53.2345 cm^3
• Polarizability: 20.312529 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.834

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%