2-(4-chloro-3-fluorophenyl)-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 247444
• Molecular Formular: C14H15ClFNO3
• Molecular Mass: 299.7252032
• Monoisotopic Mass: 299.07244925
• SMILES: C1(C(N(C(=O)C1)C(C)C)c1cc(c(cc1)Cl)F)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1c1ccc(c(c1)F)Cl)C(C)C
• InChI: InChI=1S/C14H15ClFNO3/c1-7(2)17-12(18)6-9(14(19)20)13(17)8-3-4-10(15)11(16)5-8/h3-5,7,9,13H,6H2,1-2H3,(H,19,20)
• InChIKey: VTEXMCRGRMAARS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-fluorophenyl)-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 2-(4-chloro-3-fluorophenyl)-1-isopropyl-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 2-(4-chloro-3-fluorophenyl)-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxylic acid

Database IDs

• PubChem SID: 164303354
• PubChem CID: 64066482

CALCULATED PROPERTIES

• Acid pKa: 3.938781
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.75874776
• LogD (pH = 7.4): -0.8660368
• Log P: 2.3270886
• Molar Refractivity: 71.7119 cm^3
• Polarizability: 27.751831 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 3.146

Product Information

• Purity: 95%