1-tert-butyl 3-methyl azetidine-1,3-dicarboxylate

• ChemBase编号: 54952
• 分子式: C10H17NO4
• 平均质量: 215.24628
• 单一同位素质量: 215.11575803
• SMILES: C1C(CN1C(=O)OC(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO4/c1-10(2,3)15-9(13)11-5-7(6-11)8(12)14-4/h7H,5-6H2,1-4H3
• InChIKey: SECFRXGVLMVUPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl 3-methyl azetidine-1,3-dicarboxylate
• IUPAC传统名: 1-tert-butyl 3-methyl azetidine-1,3-dicarboxylate
• 别名: 1-(tert-Butoxycarbonyl)-3-(methoxycarbonyl)azetidine; 1-tert-Butyl 3-methyl azetidine-1,3-dicarboxylate; Methyl azetidine-3-carboxylate, N-BOC protected; Methyl 1-Boc-azetidine-3-carboxylate; 1-tert-Butyl 3-Methyl azetidine-1,3-dicarboxylate; 1-Boc-Azetidine-3-carboxylic acid methyl ester

登记号

• CAS号: 610791-05-4
• MDL号: MFCD06656775
• PubChem SID: 162059715
• PubChem CID: 44607627

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7319969
• LogD (pH = 7.4): 0.7319969
• Log P: 0.7319969
• 摩尔折射率: 53.3295 cm^3
• 极化性: 21.170666 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT; Irritant/Keep Cold
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%; 97%