1-tert-butyl 2-methyl (2R)-4-oxopyrrolidine-1,2-dicarboxylate

• ChemBase ID: 52634
• Molecular Formular: C11H17NO5
• Molecular Mass: 243.25638
• Monoisotopic Mass: 243.11067265
• SMILES: C(=O)([C@@H]1N(CC(=O)C1)C(=O)OC(C)(C)C)OC
• Canonical SMILES: COC(=O)[C@H]1CC(=O)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO5/c1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4/h8H,5-6H2,1-4H3/t8-/m1/s1
• InChIKey: UPBHYYJZVWZCOZ-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl (2R)-4-oxopyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl (2R)-4-oxopyrrolidine-1,2-dicarboxylate
• Synonyms: (R)-1-tert-Butyl 2-methyl 4-oxopyrrolidine-1,2-dicarboxylate

Database IDs

• CAS Number: 256487-77-1
• MDL Number: MFCD09954936
• PubChem SID: 162057397
• PubChem CID: 10538181

CALCULATED PROPERTIES

• Acid pKa: 15.292324
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6720988
• LogD (pH = 7.4): 0.6720988
• Log P: 0.6720988
• Molar Refractivity: 58.0635 cm^3
• Polarizability: 23.137419 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%