ethyl 1-{[(tert-butoxy)carbonyl]amino}-3-hydroxycyclopentane-1-carboxylate

• ChemBase编号: 811722
• 分子式: C13H23NO5
• 平均质量: 273.32542
• 单一同位素质量: 273.15762284
• SMILES: C1(CC(CC1)O)(C(=O)OCC)NC(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)C1(CCC(C1)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO5/c1-5-18-10(16)13(7-6-9(15)8-13)14-11(17)19-12(2,3)4/h9,15H,5-8H2,1-4H3,(H,14,17)
• InChIKey: CVBLNNNHPBYDIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[(tert-butoxy)carbonyl]amino}-3-hydroxycyclopentane-1-carboxylate
• IUPAC传统名: ethyl 1-[(tert-butoxycarbonyl)amino]-3-hydroxycyclopentane-1-carboxylate
• 别名: ETHYL 1-[(TERT-BUTOXYCARBONYL)AMINO]-3-HYDROXYCYCLOPENTANECARBOXYLATE

理论计算性质

• Acid pKa: 13.326837
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9706603
• LogD (pH = 7.4): 0.97065985
• Log P: 0.9706603
• 摩尔折射率: 68.473 cm^3
• 极化性: 27.320498 Å^3
• 极化表面积: 84.86 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%