tert-butyl N-[(2S,3S)-1-methoxy-2-methyl-4-oxoazetidin-3-yl]carbamate

• ChemBase编号: 173043
• 分子式: C10H18N2O4
• 平均质量: 230.26092
• 单一同位素质量: 230.12665707
• SMILES: [C@@H]1([C@@H](N(C1=O)OC)C)NC(=O)OC(C)(C)C
• Canonical SMILES: CON1[C@@H](C)[C@@H](C1=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O4/c1-6-7(8(13)12(6)15-5)11-9(14)16-10(2,3)4/h6-7H,1-5H3,(H,11,14)/t6-,7-/m0/s1
• InChIKey: PIQQONBHNFGELI-BQBZGAKWSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(2S,3S)-1-methoxy-2-methyl-4-oxoazetidin-3-yl]carbamate
• IUPAC传统名: tert-butyl N-[(2S,3S)-1-methoxy-2-methyl-4-oxoazetidin-3-yl]carbamate
• 别名: [(2S-trans)-1-Methoxy-2-methyl-4-oxo-3-azetidinyl]-carbamic Acid 1,1-Dimethylethyl Ester; [(2S,3S)-1-Methoxy-2-methyl-4-oxo-3-azetidinyl]-carbamic Acid 1,1-Dimethylethyl Ester

登记号

• CAS号: 83542-13-6
• PubChem SID: 164228953
• PubChem CID: 15813285

理论计算性质

• Acid pKa: 12.553446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5931406
• LogD (pH = 7.4): 0.5931377
• Log P: 0.59314066
• 摩尔折射率: 56.0373 cm^3
• 极化性: 22.332947 Å^3
• 极化表面积: 67.87 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

• 溶解度: Dichloromethane; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - M264530

Aztreonam intermediate.