2-{[(tert-butoxy)carbonyl]amino}-2-methylcyclopentane-1-carboxylic acid

• ChemBase编号: 811299
• 分子式: C12H21NO4
• 平均质量: 243.29944
• 单一同位素质量: 243.14705816
• SMILES: C1(C(CCC1)(C)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(NC1(C)CCCC1C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-12(4)7-5-6-8(12)9(14)15/h8H,5-7H2,1-4H3,(H,13,16)(H,14,15)
• InChIKey: GKDUYHIMOWUHAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(tert-butoxy)carbonyl]amino}-2-methylcyclopentane-1-carboxylic acid
• IUPAC传统名: 2-[(tert-butoxycarbonyl)amino]-2-methylcyclopentane-1-carboxylic acid
• 别名: CIS-2-TERT-BUTOXYCARBONYLAMINO-2-METHYL-CYCLOPENTANECARBOXYLIC ACID

理论计算性质

• Acid pKa: 4.515796
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8547481
• LogD (pH = 7.4): -0.91559523
• Log P: 1.880569
• 摩尔折射率: 61.9291 cm^3
• 极化性: 24.582556 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%