1-{[(5-fluoro-2-methylphenyl)carbamoyl]methyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 618095
• Molecular Formular: C14H15FN2O4
• Molecular Mass: 294.2783032
• Monoisotopic Mass: 294.10158519
• SMILES: N1(C(=O)CC(C1)C(=O)O)CC(=O)Nc1cc(ccc1C)F
• Canonical SMILES: Cc1ccc(cc1NC(=O)CN1CC(CC1=O)C(=O)O)F
• InChI: InChI=1S/C14H15FN2O4/c1-8-2-3-10(15)5-11(8)16-12(18)7-17-6-9(14(20)21)4-13(17)19/h2-3,5,9H,4,6-7H2,1H3,(H,16,18)(H,20,21)
• InChIKey: LMYOYACMXMOQHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(5-fluoro-2-methylphenyl)carbamoyl]methyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-{[(5-fluoro-2-methylphenyl)carbamoyl]methyl}-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-{2-[(5-fluoro-2-methylphenyl)amino]-2-oxoethyl}-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.61869
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2861981
• LogD (pH = 7.4): -2.7452996
• Log P: 0.5911273
• Molar Refractivity: 72.86 cm^3
• Polarizability: 27.01546 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: 1.48
• LOG S: -2.61
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4