1-tert-butyl 2-(2,5-dioxopyrrolidin-1-yl) (2S)-pyrrolidine-1,2-dicarboxylate

• ChemBase编号: 152408
• 分子式: C14H20N2O6
• 平均质量: 312.3184
• 单一同位素质量: 312.13213637
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)OC(C)(C)C)ON1C(=O)CCC1=O
• InChI: InChI=1S/C14H20N2O6/c1-14(2,3)21-13(20)15-8-4-5-9(15)12(19)22-16-10(17)6-7-11(16)18/h9H,4-8H2,1-3H3/t9-/m0/s1
• InChIKey: DICWIJISMKZDDY-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl 2-(2,5-dioxopyrrolidin-1-yl) (2S)-pyrrolidine-1,2-dicarboxylate
• IUPAC传统名: 1-tert-butyl 2-(2,5-dioxopyrrolidin-1-yl) (2S)-pyrrolidine-1,2-dicarboxylate
• 别名: Boc-L-脯氨酸 N-羟基琥珀酰亚胺酯; Boc-L-proline N-hydroxysuccinimide ester; Boc-Pro-OSu; (2S)-1,2-Pyrrolidinedicarboxylic Acid 1-(1,1-Dimethylethyl) 2-(2,5-Dioxo-1-pyrrolidinyl) Ester; (2S)-2-[[(2,5-Dioxo-1-pyrrolidinyl)oxy]carbonyl]-1-pyrrolidinecarboxylic Acid 1,1-Dimethylethyl Ester; N-t-Boc-L-proline-N-hydroxysuccinimide Ester; Boc-Pro-OSu

登记号

• CAS号: 3392-10-7
• EC号: 222-233-9
• MDL号: MFCD00037902
• Beilstein号: 497537
• PubChem SID: 24849312; 162246553
• PubChem CID: 853883

理论计算性质

• Acid pKa: 17.704498
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.55563706
• LogD (pH = 7.4): 0.55563706
• Log P: 0.55563706
• 摩尔折射率: 73.6132 cm^3
• 极化性: 29.208527 Å^3
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMF; Ethanol; Methanol
• 外观: White Cyrstalline Solid
• 熔点: 123-125°C
• 比旋光度: [α]20/D -56.0±1.0°, c = 2% in dioxane

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98.0% (N); 95+%
• Empirical Formula (Hill Notation): C14H20N2O6

详细说明

Sigma Aldrich - 15491

包装
5 g in glass bottle

参考文献

• Rydzewski, R., et al.: Bioorg. Med. Chem., 10, 3277 (2002)
• Nilsson, M., et al.: J. Med. Chem., 52, 2708 (2002)