(3S,6E)-3-(butan-2-yl)-6-(phenylmethylidene)piperazine-2,5-dione

• ChemBase ID: 190060
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: N1C(=O)/C(=C\c2ccccc2)/NC(=O)[C@@H]1C(CC)C
• Canonical SMILES: CCC([C@@H]1NC(=O)/C(=C\c2ccccc2)/NC1=O)C
• InChI: InChI=1S/C15H18N2O2/c1-3-10(2)13-15(19)16-12(14(18)17-13)9-11-7-5-4-6-8-11/h4-10,13H,3H2,1-2H3,(H,16,19)(H,17,18)/b12-9+/t10?,13-/m0/s1
• InChIKey: GDIPYEGXOVHMRG-XXOHSTGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,6E)-3-(butan-2-yl)-6-(phenylmethylidene)piperazine-2,5-dione
• IUPAC Traditional name: (3E,6S)-3-(phenylmethylidene)-6-(sec-butyl)piperazine-2,5-dione

Database IDs

• PubChem SID: 164245970
• PubChem CID: 16397426

CALCULATED PROPERTIES

• Acid pKa: 11.479111
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8179778
• LogD (pH = 7.4): 1.8179528
• Log P: 1.8179848
• Molar Refractivity: 74.3789 cm^3
• Polarizability: 28.41783 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds