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

• ChemBase编号: 812201
• 分子式: C11H21NO4
• 平均质量: 231.28874
• 单一同位素质量: 231.14705816
• SMILES: N(C(=O)OC(C)(C)C)C1(CC(CC1)O)CO
• Canonical SMILES: OCC1(CCC(C1)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21NO4/c1-10(2,3)16-9(15)12-11(7-13)5-4-8(14)6-11/h8,13-14H,4-7H2,1-3H3,(H,12,15)
• InChIKey: JZICKPKNTMWZSX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 889956-86-9

理论计算性质

• Acid pKa: 13.990034
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.004505445
• LogD (pH = 7.4): -0.0045055454
• Log P: -0.0045054434
• 摩尔折射率: 59.0128 cm^3
• 极化性: 23.466265 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%