ethyl 2-[3-({[(tert-butoxy)carbonyl]amino}methyl)oxetan-3-yl]acetate

• ChemBase编号: 136383
• 分子式: C13H23NO5
• 平均质量: 273.32542
• 单一同位素质量: 273.15762284
• SMILES: CCOC(=O)CC1(COC1)CNC(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)CC1(COC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO5/c1-5-18-10(15)6-13(8-17-9-13)7-14-11(16)19-12(2,3)4/h5-9H2,1-4H3,(H,14,16)
• InChIKey: YRESHJZTCVBNPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[3-({[(tert-butoxy)carbonyl]amino}methyl)oxetan-3-yl]acetate
• IUPAC传统名: ethyl 2-(3-{[(tert-butoxycarbonyl)amino]methyl}oxetan-3-yl)acetate
• 别名: Ethyl (3-{[(tert-butoxycarbonyl)amino]methyl}-3-oxetanyl)acetate

登记号

• MDL号: MFCD14586427
• PubChem SID: 162230653
• PubChem CID: 71309769

理论计算性质

• Acid pKa: 15.053316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7161327
• LogD (pH = 7.4): 0.7161327
• Log P: 0.7161327
• 摩尔折射率: 68.7575 cm^3
• 极化性: 27.389286 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C13H23NO5

详细说明

Sigma Aldrich - L500313

Other Notes
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