tert-butyl 3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate

• ChemBase编号: 799564
• 分子式: C12H19N3O3
• 平均质量: 253.29756
• 单一同位素质量: 253.14264148
• SMILES: N1(CC(CC1)c1onc(n1)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(C1)c1onc(n1)C)OC(C)(C)C
• InChI: InChI=1S/C12H19N3O3/c1-8-13-10(18-14-8)9-5-6-15(7-9)11(16)17-12(2,3)4/h9H,5-7H2,1-4H3
• InChIKey: JCOXIBYCDBFXNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
• 别名: tert-butyl 3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate

理论计算性质

• Log P: 1.4991263
• 摩尔折射率: 66.4109 cm^3
• 极化性: 25.030085 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4991263
• LogD (pH = 7.4): 1.4991263

分子性质

产品相关信息

• 纯度: 98%