tert-butyl 4-hydroxy-3-methylpiperidine-1-carboxylate

• ChemBase编号: 799342
• 分子式: C11H21NO3
• 平均质量: 215.28934
• 单一同位素质量: 215.15214354
• SMILES: C1(CCN(CC1C)C(=O)OC(C)(C)C)O
• Canonical SMILES: OC1CCN(CC1C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21NO3/c1-8-7-12(6-5-9(8)13)10(14)15-11(2,3)4/h8-9,13H,5-7H2,1-4H3
• InChIKey: PSDMSGJMWVMEMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-hydroxy-3-methylpiperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-hydroxy-3-methylpiperidine-1-carboxylate
• 别名: 4-Hydroxy-3-methyl-piperidine-1-carboxylic acid tert-butyl ester

登记号

• CAS号: 181269-70-5

理论计算性质

• Acid pKa: 14.876491
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.88769776
• LogD (pH = 7.4): 0.8876977
• Log P: 0.88769776
• 摩尔折射率: 57.8292 cm^3
• 极化性: 22.806097 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 96%