(3E,6S)-3-[(4-methoxyphenyl)methylidene]-6-methylpiperazine-2,5-dione

• ChemBase ID: 190147
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: C\1(=C\c2ccc(cc2)OC)/NC(=O)[C@@H](NC1=O)C
• Canonical SMILES: COc1ccc(cc1)/C=C\1/NC(=O)[C@@H](NC1=O)C
• InChI: InChI=1S/C13H14N2O3/c1-8-12(16)15-11(13(17)14-8)7-9-3-5-10(18-2)6-4-9/h3-8H,1-2H3,(H,14,17)(H,15,16)/b11-7+/t8-/m0/s1
• InChIKey: CHNKTBHDSKNMAO-LBTPYSACSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E,6S)-3-[(4-methoxyphenyl)methylidene]-6-methylpiperazine-2,5-dione
• IUPAC Traditional name: (3E,6S)-3-[(4-methoxyphenyl)methylidene]-6-methylpiperazine-2,5-dione

Database IDs

• PubChem SID: 164246057
• PubChem CID: 7079135

CALCULATED PROPERTIES

• Acid pKa: 11.296602
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.32824734
• LogD (pH = 7.4): 0.32820088
• Log P: 0.32824972
• Molar Refractivity: 67.2455 cm^3
• Polarizability: 25.429173 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds