(2S,4R)-1-[(tert-butoxy)carbonyl]-4-hydroxy-3,3-dimethylpyrrolidine-2-carboxylic acid

• ChemBase ID: 799445
• Molecular Formular: C12H21NO5
• Molecular Mass: 259.29884
• Monoisotopic Mass: 259.14197278
• SMILES: N1([C@@H](C([C@H](C1)O)(C)C)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@H]1N(C[C@@H](C1(C)C)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO5/c1-11(2,3)18-10(17)13-6-7(14)12(4,5)8(13)9(15)16/h7-8,14H,6H2,1-5H3,(H,15,16)/t7-,8+/m0/s1
• InChIKey: KHLBNVGMWMAGJM-JGVFFNPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(tert-butoxy)carbonyl]-4-hydroxy-3,3-dimethylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-1-(tert-butoxycarbonyl)-4-hydroxy-3,3-dimethylpyrrolidine-2-carboxylic acid
• Synonyms: (2S,4R)-N-Boc-4-hydroxy-3,3-dimethylpyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 173913-66-1

CALCULATED PROPERTIES

• Acid pKa: 3.956017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5417231
• LogD (pH = 7.4): -2.1737225
• Log P: 1.0100292
• Molar Refractivity: 63.1366 cm^3
• Polarizability: 25.256908 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%