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

• ChemBase ID: 58311
• Molecular Formular: C11H9ClFNO3
• Molecular Mass: 257.6454632
• Monoisotopic Mass: 257.02549905
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(c(cc1)F)Cl
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C11H9ClFNO3/c12-8-4-7(1-2-9(8)13)14-5-6(11(16)17)3-10(14)15/h1-2,4,6H,3,5H2,(H,16,17)
• InChIKey: BMPMCEJUODXJTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03834520
• PubChem SID: 162063074
• PubChem CID: 2967083

CALCULATED PROPERTIES

• Acid pKa: 3.5028877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5614743
• LogD (pH = 7.4): -1.9470972
• Log P: 1.4274238
• Molar Refractivity: 58.0393 cm^3
• Polarizability: 22.302568 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false