(3R,4S)-1-[(tert-butoxy)carbonyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 90369
• 分子式: C13H23NO4
• 平均质量: 257.32602
• 单一同位素质量: 257.16270822
• SMILES: N1(C(=O)OC(C)(C)C)C[C@H](C(=O)O)[C@@H](C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@@H]1C(=O)O)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C13H23NO4/c1-8(2)9-6-14(7-10(9)11(15)16)12(17)18-13(3,4)5/h8-10H,6-7H2,1-5H3,(H,15,16)/t9-,10-/m0/s1
• InChIKey: RJUJMGVDZCVHQJ-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(tert-butoxy)carbonyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3R,4S)-1-(tert-butoxycarbonyl)-4-isopropylpyrrolidine-3-carboxylic acid
• 别名: (3R,4R)-1-(tert-Butoxycarbanyl)-4-Isopropylpyrrolidine-3-carboxylic acid; (3R,4R)-4-Isopropylpyrrolidine-3-carboxylic acid, N-BOC protected 97%; (+/-)-trans-4-Isopropylpyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester; (+/-)-trans-4-Isopropylpyrrolidine-3-carboxylic acid, N-BOC protected

登记号

• MDL号: MFCD07995038
• PubChem SID: 162077183
• PubChem CID: 7015612

理论计算性质

• Acid pKa: 4.574148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9978718
• LogD (pH = 7.4): -0.7767648
• Log P: 1.9713246
• 摩尔折射率: 66.9366 cm^3
• 极化性: 26.41152 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

安全信息

• 保存注意事项: Irritant