1-tert-butyl 2-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate

• ChemBase编号: 51778
• 分子式: C12H21NO5
• 平均质量: 259.29884
• 单一同位素质量: 259.14197278
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)OC)C[C@@H](CC1)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](O)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-6-5-8(14)7-9(13)10(15)17-4/h8-9,14H,5-7H2,1-4H3/t8-,9+/m1/s1
• InChIKey: RNMVWSAJMIKMDY-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl 2-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate
• IUPAC传统名: 1-tert-butyl 2-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate
• 别名: CIS-4-hydroxy-piperidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester; 1-(tert-Butyl) 2-methyl (2S,4R)-4-hydroxy-tetrahydro-1,2(2H)-pyridinedicarboxylate; Methyl cis-4-hydroxypiperidine-2-carboxylate, N-BOC protected; cis-1-(tert-Butoxycarbonyl)-4-hydroxy-2-(methoxycarbonyl)piperidine; 1-tert-Butyl 2-methyl cis-4-hydroxypiperidine-1,2-dicarboxylate 95+%

登记号

• CAS号: 181269-87-4
• MDL号: MFCD02259709; MFCD08669704
• PubChem SID: 162056541
• PubChem CID: 11299919

理论计算性质

• Acid pKa: 15.146098
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24420783
• LogD (pH = 7.4): 0.24420783
• Log P: 0.24420783
• 摩尔折射率: 64.0118 cm^3
• 极化性: 25.495325 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 88 - 90 °C; 88-90°C

安全信息

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

产品相关信息

• 纯度: >95%