(3S,6E)-3-(butan-2-yl)-6-[(2-fluorophenyl)methylidene]piperazine-2,5-dione

• ChemBase ID: 188858
• Molecular Formular: C15H17FN2O2
• Molecular Mass: 276.3060832
• Monoisotopic Mass: 276.12740601
• SMILES: N1C(=O)/C(=C\c2c(F)cccc2)/NC(=O)[C@@H]1C(CC)C
• Canonical SMILES: CCC([C@@H]1NC(=O)/C(=C\c2ccccc2F)/NC1=O)C
• InChI: InChI=1S/C15H17FN2O2/c1-3-9(2)13-15(20)17-12(14(19)18-13)8-10-6-4-5-7-11(10)16/h4-9,13H,3H2,1-2H3,(H,17,20)(H,18,19)/b12-8+/t9?,13-/m0/s1
• InChIKey: RCUSXGOHTPTNOM-RUXVRWQKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244768
• PubChem CID: 16397198

CALCULATED PROPERTIES

• Acid pKa: 10.848318
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9606786
• LogD (pH = 7.4): 1.9605497
• Log P: 1.9606868
• Molar Refractivity: 74.5953 cm^3
• Polarizability: 28.105606 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