methyl 2-{[(tert-butoxy)carbonyl]amino}-2-(piperidin-3-yl)acetate

• ChemBase编号: 812181
• 分子式: C13H24N2O4
• 平均质量: 272.34066
• 单一同位素质量: 272.17360726
• SMILES: C(C(=O)OC)(C1CCCNC1)NC(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)C(C1CCCNC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O4/c1-13(2,3)19-12(17)15-10(11(16)18-4)9-6-5-7-14-8-9/h9-10,14H,5-8H2,1-4H3,(H,15,17)
• InChIKey: HKYHGXQKYQHGFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(tert-butoxy)carbonyl]amino}-2-(piperidin-3-yl)acetate
• IUPAC传统名: methyl 2-[(tert-butoxycarbonyl)amino]-2-(piperidin-3-yl)acetate
• 别名: TERT-BUTOXYCARBONYLAMINO-PIPERIDIN-3-YL-ACETIC ACID METHYL ESTER

理论计算性质

• Acid pKa: 13.54332
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.330558
• LogD (pH = 7.4): -1.2688111
• Log P: 0.84838784
• 摩尔折射率: 70.2664 cm^3
• 极化性: 28.184807 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%