(3S)-1-benzyl-3-ethylpiperazine-2,5-dione

• ChemBase ID: 811867
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: C1(=O)[C@@H](NC(=O)CN1Cc1ccccc1)CC
• Canonical SMILES: CC[C@@H]1NC(=O)CN(C1=O)Cc1ccccc1
• InChI: InChI=1S/C13H16N2O2/c1-2-11-13(17)15(9-12(16)14-11)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,16)/t11-/m0/s1
• InChIKey: MUIKRKFOQRVJON-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-benzyl-3-ethylpiperazine-2,5-dione
• IUPAC Traditional name: (3S)-1-benzyl-3-ethylpiperazine-2,5-dione
• Synonyms: 1-BENZYL-3(S)-ETHYL-PIPERAZINE-2,5-DIONE

Database IDs

• CAS Number: 325145-36-6

CALCULATED PROPERTIES

• Acid pKa: 11.437721
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8288689
• LogD (pH = 7.4): 0.82883406
• Log P: 0.82886934
• Molar Refractivity: 64.1342 cm^3
• Polarizability: 24.907461 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%