1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 262438
• Molecular Formular: C11H9F2NO3
• Molecular Mass: 241.1908664
• Monoisotopic Mass: 241.05504959
• SMILES: C1(=O)N(c2cc(c(cc2)F)F)CCC1C(=O)O
• Canonical SMILES: OC(=O)C1CCN(C1=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C11H9F2NO3/c12-8-2-1-6(5-9(8)13)14-4-3-7(10(14)15)11(16)17/h1-2,5,7H,3-4H2,(H,16,17)
• InChIKey: MDGRADDJNYXDFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09812105
• PubChem SID: 164318348
• PubChem CID: 24275253

CALCULATED PROPERTIES

• Acid pKa: 3.3835337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7812035
• LogD (pH = 7.4): -2.0849106
• Log P: 1.3221079
• Molar Refractivity: 53.6567 cm^3
• Polarizability: 20.137054 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.715

Product Information

• Purity: 95%