2-{[(tert-butoxy)carbonyl]amino}-2-(pyrrolidin-3-yl)acetic acid

• ChemBase编号: 812237
• 分子式: C11H20N2O4
• 平均质量: 244.2875
• 单一同位素质量: 244.14230713
• SMILES: C(C(=O)O)(C1CNCC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C1CNCC1)C(=O)O
• InChI: InChI=1S/C11H20N2O4/c1-11(2,3)17-10(16)13-8(9(14)15)7-4-5-12-6-7/h7-8,12H,4-6H2,1-3H3,(H,13,16)(H,14,15)
• InChIKey: KJXJJWIMMKIUBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(tert-butoxy)carbonyl]amino}-2-(pyrrolidin-3-yl)acetic acid
• IUPAC传统名: [(tert-butoxycarbonyl)amino](pyrrolidin-3-yl)acetic acid
• 别名: TERT-BUTOXYCARBONYLAMINO-PYRROLIDIN-3-YL-ACETIC ACID

理论计算性质

• Acid pKa: 3.7133455
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2193985
• LogD (pH = 7.4): -2.2136958
• Log P: -2.2137706
• 摩尔折射率: 60.8963 cm^3
• 极化性: 24.284832 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%