tert-butyl (5Z)-5-(hydroxyimino)-2-azabicyclo[2.2.1]heptane-2-carboxylate

• ChemBase编号: 280137
• 分子式: C11H18N2O3
• 平均质量: 226.27222
• 单一同位素质量: 226.13174245
• SMILES: N1(C(=O)OC(C)(C)C)C2C/C(=N/O)/C(C1)C2
• Canonical SMILES: O/N=C\1/CC2CC1CN2C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H18N2O3/c1-11(2,3)16-10(14)13-6-7-4-8(13)5-9(7)12-15/h7-8,15H,4-6H2,1-3H3/b12-9-
• InChIKey: ACQUHAODYILYFJ-XFXZXTDPSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (5Z)-5-(hydroxyimino)-2-azabicyclo[2.2.1]heptane-2-carboxylate
• IUPAC传统名: tert-butyl (5Z)-5-(hydroxyimino)-2-azabicyclo[2.2.1]heptane-2-carboxylate
• 别名: tert-butyl 5-(hydroxyimino)-2-azabicyclo[2.2.1]heptane-2-carboxylate

登记号

• MDL号: MFCD13806393
• PubChem SID: 180665668
• PubChem CID: 16228786

理论计算性质

• Acid pKa: 10.834826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2119757
• LogD (pH = 7.4): 1.2118193
• Log P: 1.2119782
• 摩尔折射率: 58.4987 cm^3
• 极化性: 22.906578 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.848

产品相关信息

• 纯度: 95%