tert-butyl (3aS,7aR)-5-oxo-octahydro-1H-isoindole-2-carboxylate

• ChemBase编号: 309208
• 分子式: C13H21NO3
• 平均质量: 239.31074
• 单一同位素质量: 239.15214354
• SMILES: N1(C(=O)OC(C)(C)C)C[C@@H]2[C@H](C1)CCC(=O)C2
• Canonical SMILES: O=C1CC[C@@H]2[C@H](C1)CN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-7-9-4-5-11(15)6-10(9)8-14/h9-10H,4-8H2,1-3H3/t9-,10+/m0/s1
• InChIKey: KEEXIHAGXWAFOF-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3aS,7aR)-5-oxo-octahydro-1H-isoindole-2-carboxylate
• IUPAC传统名: tert-butyl (3aS,7aR)-5-oxo-hexahydro-1H-isoindole-2-carboxylate
• 别名: tert-butyl rac-(3aS,7aR)-5-oxooctahydro-2H-isoindole-2-carboxylate

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4722514
• LogD (pH = 7.4): 1.4722514
• Log P: 1.4722514
• 摩尔折射率: 64.2139 cm^3
• 极化性: 25.213781 Å^3
• 极化表面积: 46.61 Å^2