tert-butyl N-[2-oxo-3-(trifluoromethyl)piperidin-3-yl]carbamate

• ChemBase编号: 94872
• 分子式: C11H17F3N2O3
• 平均质量: 282.2594896
• 单一同位素质量: 282.11912707
• SMILES: N1CCCC(C1=O)(NC(=O)OC(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(NC1(CCCNC1=O)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C11H17F3N2O3/c1-9(2,3)19-8(18)16-10(11(12,13)14)5-4-6-15-7(10)17/h4-6H2,1-3H3,(H,15,17)(H,16,18)
• InChIKey: NIUWIGGGPOVCFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[2-oxo-3-(trifluoromethyl)piperidin-3-yl]carbamate
• IUPAC传统名: tert-butyl N-[2-oxo-3-(trifluoromethyl)piperidin-3-yl]carbamate
• 别名: tert-Butyl 2-oxo-3-(trifluoromethyl)piperidin-3-ylcarbamate 97%

登记号

• MDL号: MFCD07779909
• PubChem SID: 162081526
• PubChem CID: 15817296

理论计算性质

• Acid pKa: 9.63573
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.410135
• LogD (pH = 7.4): 1.4079314
• Log P: 1.4101632
• 摩尔折射率: 60.2964 cm^3
• 极化性: 22.971024 Å^3
• 极化表面积: 67.43 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: Irritant