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

• ChemBase ID: 245366
• Molecular Formular: C11H9ClFNO3
• Molecular Mass: 257.6454632
• Monoisotopic Mass: 257.02549905
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(c(cc1)Cl)F
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C11H9ClFNO3/c12-8-2-1-7(4-9(8)13)14-5-6(11(16)17)3-10(14)15/h1-2,4,6H,3,5H2,(H,16,17)
• InChIKey: YXJIDESZQKFMAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16179097
• PubChem SID: 164301276
• PubChem CID: 54955371

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.5059073
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.55857086
• LogD (pH = 7.4): -1.946189
• Log P: 1.4274238
• Molar Refractivity: 58.0393 cm^3
• Polarizability: 22.299484 Å^3
• Polar Surface Area: 57.61 Å^2

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.577

Product Information

• Purity: 95%