methyl 4-[(3-aminopyrrolidine-1-carbonyl)amino]-2-chlorobenzoate

• ChemBase ID: 611341
• Molecular Formular: C13H16ClN3O3
• Molecular Mass: 297.73744
• Monoisotopic Mass: 297.08801907
• SMILES: C(=O)(N1CC(CC1)N)Nc1cc(c(C(=O)OC)cc1)Cl
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)NC(=O)N1CCC(C1)N
• InChI: InChI=1S/C13H16ClN3O3/c1-20-12(18)10-3-2-9(6-11(10)14)16-13(19)17-5-4-8(15)7-17/h2-3,6,8H,4-5,7,15H2,1H3,(H,16,19)
• InChIKey: RMXCOPVDZJVBQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(3-aminopyrrolidine-1-carbonyl)amino]-2-chlorobenzoate
• IUPAC Traditional name: methyl 4-(3-aminopyrrolidine-1-carbonylamino)-2-chlorobenzoate
• Synonyms: methyl 4-{[(3-aminopyrrolidin-1-yl)carbonyl]amino}-2-chlorobenzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.470617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8913128
• LogD (pH = 7.4): -0.85991365
• Log P: 1.0835025
• Molar Refractivity: 76.7376 cm^3
• Polarizability: 29.051428 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.6
• LOG S: -1.88
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3