tert-butyl 3-{[(4-methylbenzenesulfonyl)oxy]methyl}pyrrolidine-1-carboxylate

• ChemBase编号: 267000
• 分子式: C17H25NO5S
• 平均质量: 355.4491
• 单一同位素质量: 355.14534391
• SMILES: S(=O)(=O)(c1ccc(cc1)C)OCC1CN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H25NO5S/c1-13-5-7-15(8-6-13)24(20,21)22-12-14-9-10-18(11-14)16(19)23-17(2,3)4/h5-8,14H,9-12H2,1-4H3
• InChIKey: WPYAOABDDALQSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-{[(4-methylbenzenesulfonyl)oxy]methyl}pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-{[(4-methylbenzenesulfonyl)oxy]methyl}pyrrolidine-1-carboxylate
• 别名: tert-butyl 3-({[(4-methylbenzene)sulfonyl]oxy}methyl)pyrrolidine-1-carboxylate; tert-Butyl 3-((tosyloxy)methyl)pyrrolidine-1-carboxylate

登记号

• CAS号: 114214-70-9
• MDL号: MFCD08704608
• PubChem SID: 164322910
• PubChem CID: 20067158

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0300746
• LogD (pH = 7.4): 3.0300746
• Log P: 3.0300746
• 摩尔折射率: 91.4737 cm^3
• 极化性: 36.549183 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.925

产品相关信息

• 纯度: 95%; 95+%