methyl (2S,4R)-4-(dimethylamino)pyrrolidine-2-carboxylate

• ChemBase编号: 309254
• 分子式: C8H16N2O2
• 平均质量: 172.22484
• 单一同位素质量: 172.12117776
• SMILES: N1[C@@H](C[C@H](C1)N(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@H]1NC[C@@H](C1)N(C)C
• InChI: InChI=1S/C8H16N2O2/c1-10(2)6-4-7(9-5-6)8(11)12-3/h6-7,9H,4-5H2,1-3H3/t6-,7+/m1/s1
• InChIKey: QJZKXMHMKDYEDH-RQJHMYQMSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-(dimethylamino)-L-prolinate

登记号

• CAS号: 1163706-98-6
• MDL号: MFCD14635446

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.138247
• LogD (pH = 7.4): -1.3689787
• Log P: -0.39019844
• 摩尔折射率: 45.8781 cm^3
• 极化性: 18.562765 Å^3
• 极化表面积: 41.57 Å^2