tert-butyl (4S)-4-ethynyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

• ChemBase编号: 798756
• 分子式: C12H19NO3
• 平均质量: 225.28416
• 单一同位素质量: 225.13649347
• SMILES: O1C(N([C@H](C1)C#C)C(=O)OC(C)(C)C)(C)C
• Canonical SMILES: C#C[C@H]1COC(N1C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C12H19NO3/c1-7-9-8-15-12(5,6)13(9)10(14)16-11(2,3)4/h1,9H,8H2,2-6H3/t9-/m0/s1
• InChIKey: DPZQSYOKTUMHNY-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (4S)-4-ethynyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• IUPAC传统名: tert-butyl (4S)-4-ethynyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• 别名: tert-butyl (4s)-4-ethynyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate; (4s)-4-ethynyl-2,2-dimethyl-3-oxazolidinecarboxylic acid 1,1-dimethylethyl ester

登记号

• CAS号: 173065-16-2

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7473608
• LogD (pH = 7.4): 1.7473608
• Log P: 1.7473608
• 摩尔折射率: 60.687 cm^3
• 极化性: 23.62272 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%