1,2-di-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate

• ChemBase ID: 69002
• Molecular Formular: C14H23NO5
• Molecular Mass: 285.33612
• Monoisotopic Mass: 285.15762284
• SMILES: N1(C(=O)CC[C@H]1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C(=O)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C14H23NO5/c1-13(2,3)19-11(17)9-7-8-10(16)15(9)12(18)20-14(4,5)6/h9H,7-8H2,1-6H3/t9-/m0/s1
• InChIKey: INVKHBRFFCQICU-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-di-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-di-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
• Synonyms: (S)-N-Boc-2-Pyrrolidone-5-carboxylic acid tert-butyl ester; (S)-Di-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate

Database IDs

• CAS Number: 91229-91-3
• MDL Number: MFCD03094770
• PubChem SID: 162034732
• PubChem CID: 11129853

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.972043
• LogD (pH = 7.4): 1.972043
• Log P: 1.972043
• Molar Refractivity: 71.6576 cm^3
• Polarizability: 28.608917 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%