(3R,8aS)-3-(2-methylpropyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 306151
• Molecular Formular: C11H18N2O2
• Molecular Mass: 210.27282
• Monoisotopic Mass: 210.13682783
• SMILES: [C@@H]1(NC(=O)[C@H]2N(C1=O)CCC2)CC(C)C
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@H]2N(C1=O)CCC2)C
• InChI: InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)/t8-,9+/m1/s1
• InChIKey: SZJNCZMRZAUNQT-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,8aS)-3-(2-methylpropyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3R,8aS)-3-(2-methylpropyl)-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: Cyclo(D-Leu-L-Pro)

Database IDs

• CAS Number: 36238-67-2

CALCULATED PROPERTIES

• Acid pKa: 11.471552
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.45373732
• LogD (pH = 7.4): 0.4537051
• Log P: 0.45373774
• Molar Refractivity: 55.9575 cm^3
• Polarizability: 21.975462 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil