1-{[(tert-butoxy)carbonyl]amino}-4-methylcyclohex-3-ene-1-carboxylic acid

• ChemBase编号: 74359
• 分子式: C13H21NO4
• 平均质量: 255.31014
• 单一同位素质量: 255.14705816
• SMILES: N(C1(CCC(=CC1)C)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: CC1=CCC(CC1)(NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C13H21NO4/c1-9-5-7-13(8-6-9,10(15)16)14-11(17)18-12(2,3)4/h5H,6-8H2,1-4H3,(H,14,17)(H,15,16)
• InChIKey: QHRVAAFYUFUMGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(tert-butoxy)carbonyl]amino}-4-methylcyclohex-3-ene-1-carboxylic acid
• IUPAC传统名: 1-[(tert-butoxycarbonyl)amino]-4-methylcyclohex-3-ene-1-carboxylic acid
• 别名: 1-(tert-Butoxycarbonylamino)-4-methylcyclohex-3-ene-1-carboxylic acid; 1-Amino-4-methylcyclohex-3-ene-1-carboxylic acid, N-BOC protected

登记号

• MDL号: MFCD02258336
• PubChem SID: 162039278
• PubChem CID: 15407189

理论计算性质

• Acid pKa: 4.0710993
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.81212735
• LogD (pH = 7.4): -0.863402
• Log P: 2.2534792
• 摩尔折射率: 67.329 cm^3
• 极化性: 26.163534 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