tert-butyl 2,2-dimethyl-3-oxopyrrolidine-1-carboxylate

• ChemBase编号: 309112
• 分子式: C11H19NO3
• 平均质量: 213.27346
• 单一同位素质量: 213.13649347
• SMILES: N1(C(=O)OC(C)(C)C)C(C(=O)CC1)(C)C
• Canonical SMILES: O=C(N1CCC(=O)C1(C)C)OC(C)(C)C
• InChI: InChI=1S/C11H19NO3/c1-10(2,3)15-9(14)12-7-6-8(13)11(12,4)5/h6-7H2,1-5H3
• InChIKey: HCBZLIKTIBTGNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2,2-dimethyl-3-oxopyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl 2,2-dimethyl-3-oxopyrrolidine-1-carboxylate
• 别名: tert-butyl 2,2-dimethyl-3-oxopyrrolidine-1-carboxylate

登记号

• CAS号: 1215295-96-7
• MDL号: MFCD14702876

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8377953
• LogD (pH = 7.4): 1.8377953
• Log P: 1.8377953
• 摩尔折射率: 56.6717 cm^3
• 极化性: 22.264418 Å^3
• 极化表面积: 46.61 Å^2