tert-butyl N-(4,4-dimethyl-1-oxopentan-3-yl)carbamate

• ChemBase编号: 806617
• 分子式: C12H23NO3
• 平均质量: 229.31592
• 单一同位素质量: 229.1677936
• SMILES: N(C(=O)OC(C)(C)C)C(C(C)(C)C)CC=O
• Canonical SMILES: O=CCC(C(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23NO3/c1-11(2,3)9(7-8-14)13-10(15)16-12(4,5)6/h8-9H,7H2,1-6H3,(H,13,15)
• InChIKey: YQENZVRVJWTMQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(4,4-dimethyl-1-oxopentan-3-yl)carbamate
• IUPAC传统名: tert-butyl N-(4,4-dimethyl-1-oxopentan-3-yl)carbamate
• 别名: [2,2-DIMETHYL-1-(2-OXO-ETHYL)-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER

登记号

• CAS号: 892874-26-9

理论计算性质

• Acid pKa: 14.921842
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1050894
• LogD (pH = 7.4): 2.1050894
• Log P: 2.1050894
• 摩尔折射率: 62.4629 cm^3
• 极化性: 24.81783 Å^3
• 极化表面积: 55.4 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%