tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate

• ChemBase编号: 97887
• 分子式: C12H20F3NO3
• 平均质量: 283.2873096
• 单一同位素质量: 283.13952817
• SMILES: OC(C1CCCN(C1)C(=O)OC(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(N1CCCC(C1)C(C(F)(F)F)O)OC(C)(C)C
• InChI: InChI=1S/C12H20F3NO3/c1-11(2,3)19-10(18)16-6-4-5-8(7-16)9(17)12(13,14)15/h8-9,17H,4-7H2,1-3H3
• InChIKey: UOFLGLUGVISRSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate
• 别名: tert-Butyl 3-(1-hydroxy-2,2,2-trifluoroethyl)piperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-3-(1-hydroxy-2,2,2-trifluoroethyl)piperidine; 3-(1-Hydroxy-2,2,2-trifluoroethyl)piperidine, N-BOC protected

登记号

• PubChem SID: 162105045
• PubChem CID: 71300095

理论计算性质

• Acid pKa: 11.22281
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9253942
• LogD (pH = 7.4): 1.9253297
• Log P: 1.925395
• 摩尔折射率: 63.2523 cm^3
• 极化性: 24.111412 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant