1-tert-butyl 2-methyl (2R)-4,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate

• ChemBase ID: 173437
• Molecular Formular: C13H21NO5
• Molecular Mass: 271.30954
• Monoisotopic Mass: 271.14197278
• SMILES: C1C(C(=O)N([C@H]1C(=O)OC)C(=O)OC(C)(C)C)(C)C
• Canonical SMILES: COC(=O)[C@H]1CC(C(=O)N1C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C13H21NO5/c1-12(2,3)19-11(17)14-8(9(15)18-6)7-13(4,5)10(14)16/h8H,7H2,1-6H3/t8-/m1/s1
• InChIKey: BJPCXZMEJRLORA-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl (2R)-4,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl (2R)-4,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate
• Synonyms: (2S)-4,4-Dimethyl-5-oxo-1,2-pyrrolidinedicarboxylic Acid 1-(1,1-Dimethylethyl)2-methyl Ester; Methyl (2S)-1-(tert-butoxycarbonyl)-4,4-dimethylpyroglutamate

Database IDs

• CAS Number: 158392-74-6
• PubChem SID: 164229347
• PubChem CID: 71750248

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0170841
• LogD (pH = 7.4): 2.0170841
• Log P: 2.0170841
• Molar Refractivity: 66.9275 cm^3
• Polarizability: 26.782541 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Light Yellow Solid