1-tert-butyl 2-methyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate

• ChemBase ID: 68549
• Molecular Formular: C11H17NO5
• Molecular Mass: 243.25638
• Monoisotopic Mass: 243.11067265
• SMILES: N1([C@H](CCC1=O)C(=O)OC)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)[C@H]1CCC(=O)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO5/c1-11(2,3)17-10(15)12-7(9(14)16-4)5-6-8(12)13/h7H,5-6H2,1-4H3/t7-/m1/s1
• InChIKey: FNTAOUUEQHKLIU-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate
• Synonyms: (R)-1-tert-Butyl 2-methyl 5-oxopyrrolidine-1,2-dicarboxylate

Database IDs

• CAS Number: 128811-48-3
• MDL Number: MFCD07783728
• PubChem SID: 162034280
• PubChem CID: 11265021

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9180834
• LogD (pH = 7.4): 0.9180834
• Log P: 0.9180834
• Molar Refractivity: 57.852 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+%