1-tert-butyl 2-methyl (2S)-2,4,4-trimethyl-5-oxopyrrolidine-1,2-dicarboxylate

• ChemBase ID: 173400
• Molecular Formular: C14H23NO5
• Molecular Mass: 285.33612
• Monoisotopic Mass: 285.15762284
• SMILES: C1(C(=O)N([C@@](C1)(C(=O)OC)C)C(=O)OC(C)(C)C)(C)C
• Canonical SMILES: COC(=O)[C@]1(C)CC(C(=O)N1C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C14H23NO5/c1-12(2,3)20-11(18)15-9(16)13(4,5)8-14(15,6)10(17)19-7/h8H2,1-7H3/t14-/m0/s1
• InChIKey: DIVMCYMKHUPYFL-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl (2S)-2,4,4-trimethyl-5-oxopyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl (2S)-2,4,4-trimethyl-5-oxopyrrolidine-1,2-dicarboxylate
• Synonyms: (2S)-2,4,4-Trimethyl-5-oxo-1,2-pyrrolidinedicarboxylic Acid 1-(1,1-Dimethylethyl) 2-Methyl Ester; Methyl (2S)-1-tert-Boc-2,4,4-trimethylpyroglutamate

Database IDs

• CAS Number: 1217662-00-4
• PubChem SID: 164229310
• PubChem CID: 29983443

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4498498
• LogD (pH = 7.4): 2.4498498
• Log P: 2.4498498
• Molar Refractivity: 71.6408 cm^3
• Polarizability: 28.608917 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off-White Solid