(2S)-1-[(tert-butoxy)carbonyl](1-15N)pyrrolidine-2-carboxylic acid

• ChemBase编号: 136628
• 分子式: C10H17NO4
• 平均质量: 216.2396889
• 单一同位素质量: 216.11279292
• SMILES: CC(C)(C)OC(=O)[15N]1CCC[C@H]1C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CCC[15N]1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m0/s1/i11+1
• InChIKey: ZQEBQGAAWMOMAI-PFGINBISSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(tert-butoxy)carbonyl](1-^1^5N)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-(tert-butoxycarbonyl)(1-^1^5N)pyrrolidine-2-carboxylic acid
• 别名: N-(tert-Butoxycarbonyl)-L-Proline-15N; Boc-L-Proline-15N; Boc-Pro-OH-15N

登记号

• MDL号: MFCD20527183
• PubChem SID: 162230898
• PubChem CID: 71309955

理论计算性质

• Acid pKa: 3.97736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34517825
• LogD (pH = 7.4): -1.9858598
• Log P: 1.1860516
• 摩尔折射率: 53.0594 cm^3
• 极化性: 20.932104 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

• 熔点: 133-135 °C
• 质量偏移: M+1

产品相关信息

• 纯度: 97% (CP)
• 同位素纯度: 99 atom % 15N
• Mol. Weight: mol wt 216.23 by atom % calculation
• Empirical Formula (Hill Notation): C10H1715NO4

详细说明

Sigma Aldrich - 676993

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.