1-[(tert-butoxy)carbonyl]-2-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 62477
• 分子式: C11H19NO4
• 平均质量: 229.27286
• 单一同位素质量: 229.13140809
• SMILES: N1(C(=O)OC(C)(C)C)C(C(=O)O)(CCC1)C
• Canonical SMILES: O=C(N1CCCC1(C)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO4/c1-10(2,3)16-9(15)12-7-5-6-11(12,4)8(13)14/h5-7H2,1-4H3,(H,13,14)
• InChIKey: YQXRKJHVAUKXRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(tert-butoxy)carbonyl]-2-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: 1-(tert-butoxycarbonyl)-2-methylpyrrolidine-2-carboxylic acid
• 别名: 1-Boc-2-甲基-2-吡咯烷羧酸; Boc-α-甲基-DL-脯氨酸; 2-Methyl-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester; 1-Boc-2-methyl-2-pyrrolidinecarboxylic acid; Boc-α-methyl-DL-proline; Boc-α-Me-DL-Pro-OH; 1-[(tert-butoxy)carbonyl]-2-methylpyrrolidine-2-carboxylic acid; 1-(tert-Butoxycarbonyl)-2-methylpyrrolidine-2-carboxylic acid

登记号

• CAS号: 203869-80-1
• MDL号: MFCD03095494
• Beilstein号: 5869143
• PubChem SID: 162028216; 24885703
• PubChem CID: 4198035

理论计算性质

• Acid pKa: 4.0025296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11176445
• LogD (pH = 7.4): -1.5387996
• Log P: 1.6188176
• 摩尔折射率: 57.7727 cm^3
• 极化性: 22.755922 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.428

安全信息

• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥96.0% (HPLC); 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C11H19NO4

详细说明

Sigma Aldrich - 68691

包装
500 mg in poly bottle