4-tert-butyl 2-methyl 5-(4-methoxyphenyl)pyrrolidine-2,4-dicarboxylate

• ChemBase编号: 44629
• 分子式: C18H25NO5
• 平均质量: 335.3948
• 单一同位素质量: 335.17327291
• SMILES: C1(C(NC(C1)C(=O)OC)c1ccc(cc1)OC)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)C1NC(C(C1)C(=O)OC(C)(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C18H25NO5/c1-18(2,3)24-16(20)13-10-14(17(21)23-5)19-15(13)11-6-8-12(22-4)9-7-11/h6-9,13-15,19H,10H2,1-5H3
• InChIKey: WCYPYFYDEFYPNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-tert-butyl 2-methyl 5-(4-methoxyphenyl)pyrrolidine-2,4-dicarboxylate
• IUPAC传统名: 4-tert-butyl 2-methyl 5-(4-methoxyphenyl)pyrrolidine-2,4-dicarboxylate
• 别名: 4-(tert-Butyl) 2-methyl (2R,4R,5S)-5-(4-methoxy-phenyl)tetrahydro-1H-pyrrole-2,4-dicarboxylate

登记号

• MDL号: MFCD11841023
• PubChem SID: 162049392
• PubChem CID: 45588418

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7518463
• LogD (pH = 7.4): 2.2420719
• Log P: 2.2538273
• 摩尔折射率: 88.24 cm^3
• 极化性: 35.4465 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%