(2R)-1-[(tert-butoxy)carbonyl]-2-(prop-2-yn-1-yl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 141779
• 分子式: C13H19NO4
• 平均质量: 253.29426
• 单一同位素质量: 253.13140809
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@]1(CC#C)C(=O)O
• Canonical SMILES: C#CC[C@]1(CCCN1C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C13H19NO4/c1-5-7-13(10(15)16)8-6-9-14(13)11(17)18-12(2,3)4/h1H,6-9H2,2-4H3,(H,15,16)/t13-/m0/s1
• InChIKey: NZGJCBRBXVANRO-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-[(tert-butoxy)carbonyl]-2-(prop-2-yn-1-yl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2R)-1-(tert-butoxycarbonyl)-2-(prop-2-yn-1-yl)pyrrolidine-2-carboxylic acid
• 别名: (R)-1-叔丁氧羰基-2-(2-丙炔基)吡咯烷-2-羧酸; Boc-α-(2-丙炔基)-L-脯氨酸; N-Boc-(R)-2-(1-丙炔基)-DL-脯氨酸; Boc-α-(2-propargyl)-L-proline; Boc-α-(2-propynyl)-Pro-OH; (R)-1-tert-Butoxycarbonyl-2-(2-propynyl)pyrrolidine-2-carboxylic acid; Boc-α-(2-propynyl)-L-proline; (R)-N-Boc-2-(2-propynyl)pyrrolidine-2-carboxylic acid; N-Boc-2-(2-propynyl)-L-proline

登记号

• CAS号: 959578-39-3
• MDL号: MFCD06659240; MFCD16660845
• PubChem SID: 162236013
• PubChem CID: 2761961

理论计算性质

• Acid pKa: 3.8758738
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14979608
• LogD (pH = 7.4): -1.4471347
• Log P: 1.7787539
• 摩尔折射率: 65.3593 cm^3
• 极化性: 25.32905 Å^3
• 极化表面积: 66.84 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

• 熔点: 113-115°C
• 比旋光度: [α]/D +97±2°, c = 1% in ethanol; +88 (c=1 in ethanol)

安全信息

• 德国WGK号: 3
• TSCA收录: 否
• 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: ≥96.5% (TLC); 95%; 97%
• Empirical Formula (Hill Notation): C13H19NO4

详细说明

Sigma Aldrich - 711985

包装
100 mg in glass bottle