tert-butyl (4aS,7aS)-octahydropyrrolo[3,4-b]morpholine-4-carboxylate

• ChemBase编号: 310097
• 分子式: C11H20N2O3
• 平均质量: 228.2881
• 单一同位素质量: 228.14739251
• SMILES: N1(C(=O)OC(C)(C)C)[C@@H]2[C@@H](OCC1)CNC2
• Canonical SMILES: O=C(N1CCO[C@@H]2[C@@H]1CNC2)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O3/c1-11(2,3)16-10(14)13-4-5-15-9-7-12-6-8(9)13/h8-9,12H,4-7H2,1-3H3/t8-,9-/m0/s1
• InChIKey: YLMNCYATSGIUDS-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (4aS,7aS)-octahydropyrrolo[3,4-b]morpholine-4-carboxylate
• IUPAC传统名: tert-butyl (4aS,7aS)-hexahydro-2H-pyrrolo[3,4-b]morpholine-4-carboxylate
• 别名: tert-butyl rac-(4aS,7aS)-hexahydropyrrolo[3,4-b][1,4]oxazine-4(4aH)-carboxylate

登记号

• CAS号: 1159908-23-2

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7314227
• LogD (pH = 7.4): -1.7185528
• Log P: 0.45541993
• 摩尔折射率: 58.8588 cm^3
• 极化性: 23.688896 Å^3
• 极化表面积: 50.8 Å^2