(1R,2S,3R,4S)-3-{[(tert-butoxy)carbonyl]amino}-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase编号: 310040
• 分子式: C12H17NO5
• 平均质量: 255.26708
• 单一同位素质量: 255.11067265
• SMILES: [C@@H]1([C@H]([C@H]2O[C@@H]1C=C2)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)O)O2
• InChI: InChI=1S/C12H17NO5/c1-12(2,3)18-11(16)13-9-7-5-4-6(17-7)8(9)10(14)15/h4-9H,1-3H3,(H,13,16)(H,14,15)/t6-,7+,8-,9+/m1/s1
• InChIKey: BDISLHPIKVZWDN-XAVMHZPKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,3R,4S)-3-{[(tert-butoxy)carbonyl]amino}-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC传统名: (1R,2S,3R,4S)-3-[(tert-butoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• 别名: rac-(1R,2S,3R,4S)-3-[(tert-butoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

登记号

• CAS号: 148257-14-1
• MDL号: MFCD07783749

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.50789666
• LogD (pH = 7.4): -2.2110267
• Log P: 0.8504432
• 摩尔折射率: 62.0674 cm^3
• 极化性: 24.368196 Å^3
• 极化表面积: 84.86 Å^2