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

• ChemBase ID: 77686
• Molecular Formular: C11H22N2
• Molecular Mass: 182.30578
• Monoisotopic Mass: 182.17829871
• SMILES: N12[C@H](CN[C@@H](C1)CC(C)C)CCC2
• Canonical SMILES: CC(C[C@H]1NC[C@H]2N(C1)CCC2)C
• InChI: InChI=1S/C11H22N2/c1-9(2)6-10-8-13-5-3-4-11(13)7-12-10/h9-12H,3-8H2,1-2H3/t10-,11+/m1/s1
• InChIKey: CLNMUPYECOXNEZ-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,8aS)-3-(2-methylpropyl)-octahydropyrrolo[1,2-a]piperazine
• IUPAC Traditional name: (3R,8aS)-3-(2-methylpropyl)-octahydropyrrolo[1,2-a]piperazine
• Synonyms: (3S,8aS)-3-Isobutyloctahydropyrrolo[1,2-a]pyrazine; (3S,6S)-3-Isobutyl-1,4-diazabicyclo[4.3.0]nonane

Database IDs

• MDL Number: MFCD04972243
• PubChem SID: 162042558
• PubChem CID: 71299273

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2570858
• LogD (pH = 7.4): -1.309391
• Log P: 1.7904909
• Molar Refractivity: 56.0471 cm^3
• Polarizability: 22.610828 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant