tert-butyl N-[(3S)-2-oxooxetan-3-yl]carbamate

• ChemBase编号: 125055
• 分子式: C8H13NO4
• 平均质量: 187.19312
• 单一同位素质量: 187.0844579
• SMILES: O=C(OC(C)(C)C)N[C@@H]1C(=O)OC1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1COC1=O
• InChI: InChI=1S/C8H13NO4/c1-8(2,3)13-7(11)9-5-4-12-6(5)10/h5H,4H2,1-3H3,(H,9,11)/t5-/m0/s1
• InChIKey: HRJDEHQWXAPGBG-YFKPBYRVSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(3S)-2-oxooxetan-3-yl]carbamate
• IUPAC传统名: tert-butyl N-[(3S)-2-oxooxetan-3-yl]carbamate
• 别名: (S)-N-(叔丁氧羰基)-3-氨基-2-丙醇酸丙酯; N-(叔丁氧羰基)-L-丝氨酸 β-内酯; Vederas β-内酯 (Boc); N-叔丁氧羰基-L-丝氨酸 β-内酯; S-N-Boc-丝氨酸内酯; [(3S)-2-oxo-3-oxetanyl]-1,1-dimethylethyl Ester Carbamic Acid; N-Boc L-Serine β-Lactone; (S)-N-(tert-Butoxycarbonyl)-3-amino-2-oxetanone; N-(tert-Butoxycarbonyl)-L-serine β-lactone; Vederas β-lactone (Boc); N-Boc-L-serine β-lactone; N-Boc-L-serine beta-Lactone; Boc-L-Serine-beta-Lactone

登记号

• CAS号: 98541-64-1
• MDL号: MFCD01318414
• PubChem SID: 162219405
• PubChem CID: 2763194

理论计算性质

• Acid pKa: 13.022061
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5309472
• LogD (pH = 7.4): 0.5309463
• Log P: 0.5309472
• 摩尔折射率: 43.4218 cm^3
• 极化性: 17.529295 Å^3
• 极化表面积: 64.63 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

• 沸点: 319°C at 760 mmHg
• 闪点: 146.7°C
• 密度: 1.18g/cm^3
• 蒸汽压: 0.000349mmHg at 25°C
• 比旋光度: [α]/D -25.5±1.5°, c = 1 in acetonitrile

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: 2-8°C

产品相关信息

• 纯度: ≥96.0% (GC); 95+%
• Empirical Formula (Hill Notation): C8H13NO4

详细说明

Sigma Aldrich - 713473

包装
500 mg in glass bottle

Toronto Research Chemicals - B667390

An important β-lactone inhibitor.

参考文献

• Willins, D.L., et al.: J. Pharmacol. Exp. Ther., 260. 1145 (1992)
• Kaddis, F., et al.: Pharmacol. Biochem. Behav., 46, 703 (1992)