tert-butyl (1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate

• ChemBase编号: 116168
• 分子式: C10H15NO4
• 平均质量: 213.2304
• 单一同位素质量: 213.10010797
• SMILES: N1(C(=O)OC(C)(C)C)[C@H]2C(=O)O[C@@H](C2)C1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1C(=O)O2)OC(C)(C)C
• InChI: InChI=1S/C10H15NO4/c1-10(2,3)15-9(13)11-5-6-4-7(11)8(12)14-6/h6-7H,4-5H2,1-3H3/t6?,7-/m0/s1
• InChIKey: LRUFZHMJIBJMPC-MLWJPKLSSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
• IUPAC传统名: tert-butyl (1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
• 别名: tert-butyl (1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate

登记号

• PubChem SID: 162107026
• PubChem CID: 11252852

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7028252
• LogD (pH = 7.4): 0.7028252
• Log P: 0.7028252
• 摩尔折射率: 50.8851 cm^3
• 极化性: 20.463947 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 0.985

产品相关信息

• 纯度: 95+%