1,2-di-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate

• ChemBase ID: 296449
• Molecular Formular: C14H23NO5
• Molecular Mass: 285.33612
• Monoisotopic Mass: 285.15762284
• SMILES: CC(C)(C)OC(=O)[C@@H]1CC(=O)CN1C(=O)OC(C)(C)C
• Canonical SMILES: O=C1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H23NO5/c1-13(2,3)19-11(17)10-7-9(16)8-15(10)12(18)20-14(4,5)6/h10H,7-8H2,1-6H3/t10-/m0/s1
• InChIKey: MPNWQUWKRDADHK-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-di-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-di-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
• Synonyms: (S)-4-Oxopyrrolidine-1,2-dicarboxylic acid di-tert-butyl ester; N-Boc-4-oxo-L-proline tert-butyl ester; N-Boc-4-氧代-L-脯氨酸叔丁酯

Database IDs

• CAS Number: 166410-05-5
• MDL Number: MFCD06797013
• PubChem SID: 180681980
• PubChem CID: 11346670

CALCULATED PROPERTIES

• Acid pKa: 15.260614
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7260585
• LogD (pH = 7.4): 1.7260585
• Log P: 1.7260585
• Molar Refractivity: 71.8691 cm^3
• Polarizability: 28.608917 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-67°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%