tert-butyl 3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate

• ChemBase编号: 282122
• 分子式: C10H16F3NO3
• 平均质量: 255.2341496
• 单一同位素质量: 255.10822804
• SMILES: C1(C(F)(F)F)(CN(C(=O)OC(C)(C)C)CC1)O
• Canonical SMILES: O=C(N1CCC(C1)(O)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C10H16F3NO3/c1-8(2,3)17-7(15)14-5-4-9(16,6-14)10(11,12)13/h16H,4-6H2,1-3H3
• InChIKey: LTDRQRZCMHBRKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate
• 别名: tert-butyl 3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate

登记号

• MDL号: MFCD16990772
• PubChem SID: 180667653
• PubChem CID: 50986427

理论计算性质

• Acid pKa: 10.830927
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2272774
• LogD (pH = 7.4): 1.2271186
• Log P: 1.2272794
• 摩尔折射率: 53.8871 cm^3
• 极化性: 20.530819 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 102 - 104°C
• 疏水性(logP): 2.091

产品相关信息

• 纯度: 95%