methyl 2-chloro-5-{[3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino}benzoate

• ChemBase ID: 766543
• Molecular Formular: C14H17ClN2O5
• Molecular Mass: 328.74818
• Monoisotopic Mass: 328.08259933
• SMILES: C(=O)(N1CC(CC1)(O)CO)Nc1cc(C(=O)OC)c(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(ccc1Cl)NC(=O)N1CCC(C1)(O)CO
• InChI: InChI=1S/C14H17ClN2O5/c1-22-12(19)10-6-9(2-3-11(10)15)16-13(20)17-5-4-14(21,7-17)8-18/h2-3,6,18,21H,4-5,7-8H2,1H3,(H,16,20)
• InChIKey: PPOGYJAOMFIYBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-5-{[3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino}benzoate
• IUPAC Traditional name: methyl 2-chloro-5-[3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonylamino]benzoate
• Synonyms: methyl 2-chloro-5-({[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.909357
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.42405096
• LogD (pH = 7.4): 0.42404968
• Log P: 0.424051
• Molar Refractivity: 81.262 cm^3
• Polarizability: 30.696577 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.05
• LOG S: -2.95
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 4