methyl 4-{3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propanamido}benzoate

• ChemBase ID: 578646
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(CCC(=O)Nc2ccc(C(=O)OC)cc2)[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1CCC(=O)Nc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C17H24N2O4/c1-22-12-15-4-3-10-19(15)11-9-16(20)18-14-7-5-13(6-8-14)17(21)23-2/h5-8,15H,3-4,9-12H2,1-2H3,(H,18,20)/t15-/m0/s1
• InChIKey: YMVODKQPVRZELE-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propanamido}benzoate
• IUPAC Traditional name: methyl 4-{3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propanamido}benzoate
• Synonyms: methyl 4-({3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propanoyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.377248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5587071
• LogD (pH = 7.4): -0.120834485
• Log P: 1.7615334
• Molar Refractivity: 89.3294 cm^3
• Polarizability: 34.022537 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.52
• LOG S: -3.69
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8