tert-butyl (4R,5R)-4-(hydroxymethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

• ChemBase编号: 257124
• 分子式: C12H23NO4
• 平均质量: 245.31532
• 单一同位素质量: 245.16270822
• SMILES: N1(C(=O)OC(C)(C)C)C(O[C@@H]([C@H]1CO)C)(C)C
• Canonical SMILES: OC[C@@H]1[C@@H](C)OC(N1C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C12H23NO4/c1-8-9(7-14)13(12(5,6)16-8)10(15)17-11(2,3)4/h8-9,14H,7H2,1-6H3/t8-,9-/m1/s1
• InChIKey: JVGUACRTSCOTQB-RKDXNWHRSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (4R,5R)-4-(hydroxymethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• IUPAC传统名: tert-butyl (4R,5R)-4-(hydroxymethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• 别名: tert-butyl (4R,5R)-4-(hydroxymethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

登记号

• MDL号: MFCD09863822
• PubChem SID: 164313034
• PubChem CID: 10944693

理论计算性质

• Acid pKa: 15.00253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2457508
• LogD (pH = 7.4): 1.2457508
• Log P: 1.2457508
• 摩尔折射率: 63.8179 cm^3
• 极化性: 25.364851 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.694

产品相关信息

• 纯度: 95%