methyl 4-{[(2-oxopyrrolidin-3-yl)carbamoyl]amino}benzoate

• ChemBase ID: 550688
• Molecular Formular: C13H15N3O4
• Molecular Mass: 277.2759
• Monoisotopic Mass: 277.10625598
• SMILES: C(=O)(NC1C(=O)NCC1)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)NC1CCNC1=O
• InChI: InChI=1S/C13H15N3O4/c1-20-12(18)8-2-4-9(5-3-8)15-13(19)16-10-6-7-14-11(10)17/h2-5,10H,6-7H2,1H3,(H,14,17)(H2,15,16,19)
• InChIKey: YSFKYQNNOKGCSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(2-oxopyrrolidin-3-yl)carbamoyl]amino}benzoate
• IUPAC Traditional name: methyl 4-{[(2-oxopyrrolidin-3-yl)carbamoyl]amino}benzoate
• Synonyms: methyl 4-({[(2-oxopyrrolidin-3-yl)amino]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.672576
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.0996715
• LogD (pH = 7.4): 0.09966934
• Log P: 0.09967152
• Molar Refractivity: 71.9649 cm^3
• Polarizability: 26.860312 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.58
• LOG S: -2.04
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 4