3-tert-butyl 5-ethyl (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate

• ChemBase编号: 162488
• 分子式: C19H27NO5
• 平均质量: 349.42138
• 单一同位素质量: 349.18892297
• SMILES: c1ccccc1[C@H]1[C@H](C(=O)OCC)OC(N1C(=O)OC(C)(C)C)(C)C
• Canonical SMILES: CCOC(=O)[C@@H]1OC(N([C@H]1c1ccccc1)C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C19H27NO5/c1-7-23-16(21)15-14(13-11-9-8-10-12-13)20(19(5,6)24-15)17(22)25-18(2,3)4/h8-12,14-15H,7H2,1-6H3/t14-,15+/m0/s1
• InChIKey: MLBFBZPNKSSBQE-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl 5-ethyl (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
• IUPAC传统名: 3-tert-butyl 5-ethyl (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
• 别名: (4S-trans)-2,2-Dimethyl-4-phenyl-3,5-oxazolidinedicarboxylic Acid 3-(1,1-Dimethylethyl) 5-Ethyl Ester; 3-(t-Boc)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-5-yl]formic Acid Ethyl Ester

登记号

• CAS号: 143527-74-6
• PubChem SID: 162256623
• PubChem CID: 29974619

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4363925
• LogD (pH = 7.4): 3.4363925
• Log P: 3.4363925
• 摩尔折射率: 93.067 cm^3
• 极化性: 36.91738 Å^3
• 极化表面积: 65.07 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

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Colourless Oil