1-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 262919
• Molecular Formular: C11H9F2NO3
• Molecular Mass: 241.1908664
• Monoisotopic Mass: 241.05504959
• SMILES: C1(=O)N(c2cc(cc(c2)F)F)CCC1C(=O)O
• Canonical SMILES: OC(=O)C1CCN(C1=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C11H9F2NO3/c12-6-3-7(13)5-8(4-6)14-2-1-9(10(14)15)11(16)17/h3-5,9H,1-2H2,(H,16,17)
• InChIKey: YLMGZOAUYHOWFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09806122
• PubChem SID: 164318829
• PubChem CID: 24689209

CALCULATED PROPERTIES

• Acid pKa: 3.3881783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7767661
• LogD (pH = 7.4): -2.083765
• Log P: 1.3221079
• Molar Refractivity: 53.6567 cm^3
• Polarizability: 20.13936 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.785

Product Information

• Purity: 95%