(3E,6S)-3-[(2-chlorophenyl)methylidene]-6-(2-methylpropyl)piperazine-2,5-dione

• ChemBase ID: 190484
• Molecular Formular: C15H17ClN2O2
• Molecular Mass: 292.76068
• Monoisotopic Mass: 292.09785547
• SMILES: C\1(=C\c2c(Cl)cccc2)/NC(=O)[C@@H](NC1=O)CC(C)C
• Canonical SMILES: CC(C[C@@H]1NC(=O)/C(=C\c2ccccc2Cl)/NC1=O)C
• InChI: InChI=1S/C15H17ClN2O2/c1-9(2)7-12-14(19)18-13(15(20)17-12)8-10-5-3-4-6-11(10)16/h3-6,8-9,12H,7H2,1-2H3,(H,17,20)(H,18,19)/b13-8+/t12-/m0/s1
• InChIKey: QVTGWJHAULUPTH-OXBCTQFSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E,6S)-3-[(2-chlorophenyl)methylidene]-6-(2-methylpropyl)piperazine-2,5-dione
• IUPAC Traditional name: (3E,6S)-3-[(2-chlorophenyl)methylidene]-6-(2-methylpropyl)piperazine-2,5-dione

Database IDs

• PubChem SID: 164246394
• PubChem CID: 6567727

CALCULATED PROPERTIES

• Acid pKa: 10.881392
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.344071
• LogD (pH = 7.4): 2.3439488
• Log P: 2.344076
• Molar Refractivity: 79.2607 cm^3
• Polarizability: 30.304607 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds