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

• ChemBase ID: 306135
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: C[C@@H]1NC(=O)[C@H]2N(C1=O)CCC2
• Canonical SMILES: C[C@@H]1NC(=O)[C@H]2N(C1=O)CCC2
• InChI: InChI=1S/C8H12N2O2/c1-5-8(12)10-4-2-3-6(10)7(11)9-5/h5-6H,2-4H2,1H3,(H,9,11)/t5-,6-/m0/s1
• InChIKey: WSLYCILIEOFQPK-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,8aS)-3-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,8aS)-3-methyl-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: Cyclo(alanylprolyl); Cyclo(L-Ala-L-Pro)

Database IDs

• CAS Number: 36357-32-1

CALCULATED PROPERTIES

• Acid pKa: 11.275179
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8003731
• LogD (pH = 7.4): -0.8004237
• Log P: -0.8003724
• Molar Refractivity: 42.2839 cm^3
• Polarizability: 16.48656 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder