tert-butyl N-[3-(tert-butoxy)-1-(hydroxymethyl)cyclopentyl]carbamate

• ChemBase编号: 812200
• 分子式: C15H29NO4
• 平均质量: 287.39506
• 单一同位素质量: 287.20965841
• SMILES: N(C(=O)OC(C)(C)C)C1(CC(CC1)OC(C)(C)C)CO
• Canonical SMILES: OCC1(CCC(C1)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H29NO4/c1-13(2,3)19-11-7-8-15(9-11,10-17)16-12(18)20-14(4,5)6/h11,17H,7-10H2,1-6H3,(H,16,18)
• InChIKey: JLMZZAACBCHRTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[3-(tert-butoxy)-1-(hydroxymethyl)cyclopentyl]carbamate
• IUPAC传统名: tert-butyl N-[3-(tert-butoxy)-1-(hydroxymethyl)cyclopentyl]carbamate
• 别名: (3-TERT-BUTOXY-1-HYDROXYMETHYL-CYCLOPENTYL)-CARBAMIC ACID TERT-BUTYL ESTER

理论计算性质

• Acid pKa: 14.175732
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6925807
• LogD (pH = 7.4): 1.6925807
• Log P: 1.6925807
• 摩尔折射率: 77.5696 cm^3
• 极化性: 30.863976 Å^3
• 极化表面积: 67.79 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%