3-propyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 113052
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: N12C(=O)C(NC(=O)C1CCC2)CCC
• Canonical SMILES: CCCC1NC(=O)C2N(C1=O)CCC2
• InChI: InChI=1S/C10H16N2O2/c1-2-4-7-10(14)12-6-3-5-8(12)9(13)11-7/h7-8H,2-6H2,1H3,(H,11,13)
• InChIKey: XHSJAENZJRHKAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 3-propyl-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,8aS)-3-propylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

Database IDs

• CAS Number: 26626-89-1
• PubChem SID: 162097879
• PubChem CID: 14526324

CALCULATED PROPERTIES

• Acid pKa: 11.405348
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.16671817
• LogD (pH = 7.4): 0.16668063
• Log P: 0.16671865
• Molar Refractivity: 51.4089 cm^3
• Polarizability: 20.1432 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%