methyl 2-{[(tert-butoxy)carbonyl]amino}-3-(pyrrolidin-3-yl)propanoate

• ChemBase编号: 811744
• 分子式: C13H24N2O4
• 平均质量: 272.34066
• 单一同位素质量: 272.17360726
• SMILES: C(=O)(C(CC1CNCC1)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: COC(=O)C(NC(=O)OC(C)(C)C)CC1CCNC1
• InChI: InChI=1S/C13H24N2O4/c1-13(2,3)19-12(17)15-10(11(16)18-4)7-9-5-6-14-8-9/h9-10,14H,5-8H2,1-4H3,(H,15,17)
• InChIKey: ZPGOIGLVJVSKMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(tert-butoxy)carbonyl]amino}-3-(pyrrolidin-3-yl)propanoate
• IUPAC传统名: methyl 2-[(tert-butoxycarbonyl)amino]-3-(pyrrolidin-3-yl)propanoate
• 别名: 2-TERT-BUTOXYCARBONYLAMINO-3-PYRROLIDIN-3-YL-PROPIONIC ACID METHYL ESTER

理论计算性质

• Acid pKa: 13.573223
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.433407
• LogD (pH = 7.4): -2.3123837
• Log P: 0.8068311
• 摩尔折射率: 70.3652 cm^3
• 极化性: 28.184807 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%