1-[4-fluoro-3-(2-methylpropanamido)phenyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 368350
• Molecular Formular: C15H17FN2O4
• Molecular Mass: 308.3048832
• Monoisotopic Mass: 308.11723525
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(NC(=O)C(C)C)c(cc1)F
• Canonical SMILES: O=C(C(C)C)Nc1cc(ccc1F)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C15H17FN2O4/c1-8(2)14(20)17-12-6-10(3-4-11(12)16)18-7-9(15(21)22)5-13(18)19/h3-4,6,8-9H,5,7H2,1-2H3,(H,17,20)(H,21,22)
• InChIKey: XTJSHZFVBGAXLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-fluoro-3-(2-methylpropanamido)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[4-fluoro-3-(2-methylpropanamido)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-[4-fluoro-3-(isobutyrylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6166635
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5746692
• LogD (pH = 7.4): -2.0325584
• Log P: 1.3046116
• Molar Refractivity: 77.2989 cm^3
• Polarizability: 28.89206 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.42
• LOG S: -2.66
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4