8-{[(tert-butoxy)carbonyl]amino}cyclooct-4-ene-1-carboxylic acid

• ChemBase编号: 804797
• 分子式: C14H23NO4
• 平均质量: 269.33672
• 单一同位素质量: 269.16270822
• SMILES: C1(CCC=CCCC1NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCC=CCCC1C(=O)O
• InChI: InChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-11-9-7-5-4-6-8-10(11)12(16)17/h4-5,10-11H,6-9H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: GYKQFUNUXXJHMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[(tert-butoxy)carbonyl]amino}cyclooct-4-ene-1-carboxylic acid
• IUPAC传统名: 8-[(tert-butoxycarbonyl)amino]cyclooct-4-ene-1-carboxylic acid
• 别名: CIS-8-TERT-BUTOXYCARBONYLAMINO-CYCLOOCT-4-ENECARBOXYLIC ACID

理论计算性质

• Acid pKa: 4.582813
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6060399
• LogD (pH = 7.4): -0.16908084
• Log P: 2.5717766
• 摩尔折射率: 72.2105 cm^3
• 极化性: 27.99521 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

产品相关信息

• 纯度: 98%