methyl 3-(3-{[(tert-butoxy)carbonyl]amino}pyrrolidin-1-yl)-2-methylpropanoate

• ChemBase编号: 808964
• 分子式: C14H26N2O4
• 平均质量: 286.36724
• 单一同位素质量: 286.18925732
• SMILES: C(=O)(C(CN1CC(CC1)NC(=O)OC(C)(C)C)C)OC
• Canonical SMILES: COC(=O)C(CN1CCC(C1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C14H26N2O4/c1-10(12(17)19-5)8-16-7-6-11(9-16)15-13(18)20-14(2,3)4/h10-11H,6-9H2,1-5H3,(H,15,18)
• InChIKey: QHQABJVSGUGKSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-{[(tert-butoxy)carbonyl]amino}pyrrolidin-1-yl)-2-methylpropanoate
• IUPAC传统名: methyl 3-{3-[(tert-butoxycarbonyl)amino]pyrrolidin-1-yl}-2-methylpropanoate
• 别名: 3-(3-BOC-AMINO-PYRROLIDIN-1-YL)-2-METHYL-PROPIONIC ACID METHYL ESTER

登记号

• CAS号: 886364-48-3

理论计算性质

• Acid pKa: 14.67175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3504386
• LogD (pH = 7.4): 0.42281273
• Log P: 1.2373613
• 摩尔折射率: 75.5051 cm^3
• 极化性: 30.017082 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%