tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate

• ChemBase编号: 169134
• 分子式: C10H18FNO3
• 平均质量: 219.2532232
• 单一同位素质量: 219.12707166
• SMILES: C1C(C(CN(C1)C(=O)OC(C)(C)C)F)O
• Canonical SMILES: OC1CCN(CC1F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18FNO3/c1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12/h7-8,13H,4-6H2,1-3H3
• InChIKey: XRNLYXKYODGLMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate
• 别名: 3-Fluoro-4-hydroxy-1-piperidinecarboxylic Acid 1,1-Dimethylethyl Ester; tert-Butyl 3-Fluoro-4-hydroxypiperidine-1-carboxylate; 3-Fluoro-4-hydroxy-1-piperidinecarboxylic Acid tert-Butyl Ester(Mixture of Diastereomers); tert-Butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate

登记号

• CAS号: 373604-28-5
• MDL号: MFCD11977352
• PubChem SID: 162263266
• PubChem CID: 42609254

理论计算性质

• Acid pKa: 13.819009
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6091713
• LogD (pH = 7.4): 0.6091711
• Log P: 0.6091713
• 摩尔折射率: 52.8178 cm^3
• 极化性: 20.762484 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: 95+%

详细说明

Toronto Research Chemicals - F591910

3-Fluoro-4-hydroxy-1-piperidinecarboxylic Acid tert-Butyl Ester is used in the preparation of therapeutic GPR 119 modulators.