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

• ChemBase编号: 58966
• 分子式: C16H23NO5S
• 平均质量: 341.42252
• 单一同位素质量: 341.12969384
• SMILES: S(=O)(=O)(OC1CN(C(=O)OC(C)(C)C)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23NO5S/c1-12-5-7-14(8-6-12)23(19,20)22-13-9-10-17(11-13)15(18)21-16(2,3)4/h5-8,13H,9-11H2,1-4H3
• InChIKey: MWACHFODPQVXHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-[(4-methylbenzenesulfonyl)oxy]pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-[(4-methylbenzenesulfonyl)oxy]pyrrolidine-1-carboxylate
• 别名: 3-[[(4-Methylphenyl)sulfonyl]oxy]-1-Pyrrolidinecarboxylic Acid 1,1-Dimethylethyl Ester; tert-Butyl 3-[[(4-methylphenyl)sulfonyl]oxy]-1-pyrrolidinecarboxylate; 1-Boc-3-tosyloxypyrrolidine; tert-Butyl 3-{[(4-methylphenyl)sulfonyl]-oxy}pyrrolidine-1-carboxylate

登记号

• CAS号: 103057-45-0
• MDL号: MFCD07787191
• PubChem SID: 162063729
• PubChem CID: 13591085

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9125261
• LogD (pH = 7.4): 2.9125261
• Log P: 2.9125261
• 摩尔折射率: 86.4901 cm^3
• 极化性: 34.716774 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Pale Yellow Solid
• 熔点: 77-79°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT
• TSCA收录: false