(1R,4R)-4-{[(tert-butoxy)carbonyl]amino}cyclopent-2-ene-1-carboxylic acid

• ChemBase编号: 90069
• 分子式: C11H17NO4
• 平均质量: 227.25698
• 单一同位素质量: 227.11575803
• SMILES: N([C@@H]1C[C@H](C=C1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1C=C[C@@H](C1)C(=O)O
• InChI: InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-8-5-4-7(6-8)9(13)14/h4-5,7-8H,6H2,1-3H3,(H,12,15)(H,13,14)/t7-,8-/m0/s1
• InChIKey: WOUNTSATDZJBLP-YUMQZZPRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4R)-4-{[(tert-butoxy)carbonyl]amino}cyclopent-2-ene-1-carboxylic acid
• IUPAC传统名: (1R,4R)-4-[(tert-butoxycarbonyl)amino]cyclopent-2-ene-1-carboxylic acid
• 别名: (1S,4R)-(-)-4-(tert-Butoxycarbonyl)Aminocyclopent-2-ene-1-carboxylic acid; (1S,4R)-(-)-4-Aminocyclopent-2-ene-1-carboxylic acid, N-BOC protected; (1R,4R)-4-(Boc-amino)cyclopent-2-enecarboxylic acid

登记号

• CAS号: 298716-03-7; 151907-79-8
• MDL号: MFCD00211288
• PubChem SID: 162076924
• PubChem CID: 7168126

理论计算性质

• Acid pKa: 4.369589
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.07835983
• LogD (pH = 7.4): -1.6731874
• Log P: 1.2380707
• 摩尔折射率: 58.4075 cm^3
• 极化性: 22.50623 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant/Air Sensitive/Store under inert gas

产品相关信息

• 纯度: 95+%