methyl (2S,4R)-4-[2-(2H-1,3-benzodioxol-5-yloxy)acetamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 501194
• Molecular Formular: C16H20N2O6
• Molecular Mass: 336.3398
• Monoisotopic Mass: 336.13213637
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)COc1cc2c(OCO2)cc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H20N2O6/c1-18-7-10(5-12(18)16(20)21-2)17-15(19)8-22-11-3-4-13-14(6-11)24-9-23-13/h3-4,6,10,12H,5,7-9H2,1-2H3,(H,17,19)/t10-,12+/m1/s1
• InChIKey: RVTYUIRBZQSODW-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-[2-(2H-1,3-benzodioxol-5-yloxy)acetamido]-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-[2-(2H-1,3-benzodioxol-5-yloxy)acetamido]-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-4-{[(1,3-benzodioxol-5-yloxy)acetyl]amino}-1-methylpyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6383095
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.37210837
• LogD (pH = 7.4): 0.12420677
• Log P: 0.13620482
• Molar Refractivity: 82.2763 cm^3
• Polarizability: 32.918804 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.04
• LOG S: -2.54
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 6