methyl (2S,4R)-4-(3-chloro-5-methoxybenzamido)-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 562491
• Molecular Formular: C15H19ClN2O4
• Molecular Mass: 326.77536
• Monoisotopic Mass: 326.10333478
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(cc(c2)OC)Cl)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cc(Cl)cc(c1)OC
• InChI: InChI=1S/C15H19ClN2O4/c1-18-8-11(7-13(18)15(20)22-3)17-14(19)9-4-10(16)6-12(5-9)21-2/h4-6,11,13H,7-8H2,1-3H3,(H,17,19)/t11-,13+/m1/s1
• InChIKey: NRVGYNIOTFIPNK-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-(3-chloro-5-methoxybenzamido)-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-(3-chloro-5-methoxybenzamido)-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-4-[(3-chloro-5-methoxybenzoyl)amino]-1-methylpyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.272752
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.85365164
• LogD (pH = 7.4): 1.2870227
• Log P: 1.2966156
• Molar Refractivity: 82.4858 cm^3
• Polarizability: 32.085983 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.28
• LOG S: -3.53
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5