methyl 2-{[(tert-butoxy)carbonyl]amino}-2-(piperidin-4-yl)acetate

• ChemBase编号: 288220
• 分子式: C13H24N2O4
• 平均质量: 272.34066
• 单一同位素质量: 272.17360726
• SMILES: O=C(OC)C(NC(=O)OC(C)(C)C)C1CCNCC1
• Canonical SMILES: COC(=O)C(C1CCNCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O4/c1-13(2,3)19-12(17)15-10(11(16)18-4)9-5-7-14-8-6-9/h9-10,14H,5-8H2,1-4H3,(H,15,17)
• InChIKey: YMRAMAYADDQJIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(tert-butoxy)carbonyl]amino}-2-(piperidin-4-yl)acetate
• IUPAC传统名: methyl 2-[(tert-butoxycarbonyl)amino]-2-(piperidin-4-yl)acetate
• 别名: Methyl 2-((tert-butoxycarbonyl)amino)-2-(piperidin-4-yl)acetate; TERT-BUTOXYCARBONYLAMINO-PIPERIDIN-4-YL-ACETIC ACID METHYL ESTER

登记号

• CAS号: 219832-76-5
• MDL号: MFCD04115491
• PubChem SID: 180673751
• PubChem CID: 44607842

理论计算性质

• Acid pKa: 13.551135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.414334
• LogD (pH = 7.4): -1.7450738
• 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: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%; 98%