2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 243868
• Molecular Formular: C12H11ClFNO3
• Molecular Mass: 271.6720432
• Monoisotopic Mass: 271.04114912
• SMILES: C1(C(N(C(=O)C1)C)c1cc(c(cc1)Cl)F)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1c1ccc(c(c1)F)Cl)C
• InChI: InChI=1S/C12H11ClFNO3/c1-15-10(16)5-7(12(17)18)11(15)6-2-3-8(13)9(14)4-6/h2-4,7,11H,5H2,1H3,(H,17,18)
• InChIKey: GQIGTTZARNEUHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD19416348
• PubChem SID: 164299778
• PubChem CID: 64065321

CALCULATED PROPERTIES

• Acid pKa: 3.7090144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23639382
• LogD (pH = 7.4): -1.7481143
• Log P: 1.5537056
• Molar Refractivity: 62.5445 cm^3
• Polarizability: 24.119228 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 2.308

Product Information

• Purity: 95%