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

• ChemBase编号: 282217
• 分子式: C9H14F3NO3
• 平均质量: 241.2075696
• 单一同位素质量: 241.09257797
• SMILES: C1(C(F)(F)F)(CN(C(=O)OC(C)(C)C)C1)O
• Canonical SMILES: O=C(N1CC(C1)(O)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C9H14F3NO3/c1-7(2,3)16-6(14)13-4-8(15,5-13)9(10,11)12/h15H,4-5H2,1-3H3
• InChIKey: JNDWDWDLVLVLHA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD17480496
• PubChem SID: 180667748
• PubChem CID: 50986409

理论计算性质

• Acid pKa: 10.519724
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1673155
• LogD (pH = 7.4): 1.1669904
• Log P: 1.1673197
• 摩尔折射率: 49.0217 cm^3
• 极化性: 18.751295 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

• 疏水性(logP): 2.707

产品相关信息

• 纯度: 95%