tert-butyl 4-isocyanato-4-methylpiperidine-1-carboxylate

• ChemBase编号: 800642
• 分子式: C12H20N2O3
• 平均质量: 240.2988
• 单一同位素质量: 240.14739251
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)(C)N=C=O
• Canonical SMILES: O=C=NC1(C)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H20N2O3/c1-11(2,3)17-10(16)14-7-5-12(4,6-8-14)13-9-15/h5-8H2,1-4H3
• InChIKey: TVAXVBPMYVLYKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-isocyanato-4-methylpiperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-isocyanato-4-methylpiperidine-1-carboxylate
• 别名: TERT-BUTYL 4-ISOCYANATO-4-METHYLPIPERIDINE-1-CARBOXYLATE

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1649084
• LogD (pH = 7.4): 1.1649084
• Log P: 1.1649084
• 摩尔折射率: 63.1279 cm^3
• 极化性: 24.547077 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%