3-tert-butyl 4-methyl (4R)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate

• ChemBase编号: 150604
• 分子式: C12H21NO5
• 平均质量: 259.29884
• 单一同位素质量: 259.14197278
• SMILES: CC1(N([C@H](CO1)C(=O)OC)C(=O)OC(C)(C)C)C
• Canonical SMILES: COC(=O)[C@H]1COC(N1C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C12H21NO5/c1-11(2,3)18-10(15)13-8(9(14)16-6)7-17-12(13,4)5/h8H,7H2,1-6H3/t8-/m1/s1
• InChIKey: ZNBUXTFASGDVCL-MRVPVSSYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl 4-methyl (4R)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate
• IUPAC传统名: 3-tert-butyl 4-methyl (4R)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate
• 别名: (R)-(+)-3-(叔丁氧羰基)-2,2-二甲基-4-噁唑啉羧酸甲酯; (R)-(+)-3-Boc-2,2-二甲基-4-噁唑啉羧酸甲酯; Methyl (R)-(+)-3-(tert-butoxycarbonyl)-2,2-dimethyl-4-oxazolidinecarboxylate; Methyl (R)-(+)-3-Boc-2,2-dimethyl-4-oxazolidinecarboxylate; (4R)-2,2-Dimethyl-3,4-oxazolidinedicarboxylic Acid 3-(1,1-Dimethylethyl) 4-Methyl Ester; (R)-2,2-Dimethyloxazolidine-3,4-dicarboxylic Acid 3-tert-Butyl Ester 4-Methyl Ester; (R)-(+)-3-(tert-Butoxycarbonyl)-2,2-dimethyl-4-oxazolidinecarboxylic Acid Methyl Ester

登记号

• CAS号: 95715-86-9
• MDL号: MFCD00674041
• PubChem SID: 24869350; 162244765
• PubChem CID: 688220

理论计算性质

• LogD (pH = 7.4): 1.2953444
• Log P: 1.2953444
• 摩尔折射率: 64.0356 cm^3
• 极化性: 25.56365 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2953444

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Yellow Oil
• 沸点: 89 °C/0.8 mmHg(lit.)
• 闪点: 199.4 °F; 93 °C
• 密度: 1.082 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.444(lit.)
• 比旋光度: [α]20/D +54°, c = 1.3 in chloroform

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: 98%
• 光学纯度: ee: 99% (HPLC)
• Empirical Formula (Hill Notation): C12H21NO5

详细说明

Sigma Aldrich - 458937

包装
1 g in glass bottle

Toronto Research Chemicals - B690090

Intermediate in the preparation of various enzymatic inhibitors.

参考文献

• Ettari, R., et al.: J. Med. Chem., 51, 988 (2008)
• Martin, N., et al.: Bioorg. Med. Chem. Lett., 19, 1758 (2008)