(3R,8aR)-3-benzyl-octahydropyrrolo[1,2-a]piperazine

• ChemBase ID: 77687
• Molecular Formular: C14H20N2
• Molecular Mass: 216.322
• Monoisotopic Mass: 216.16264865
• SMILES: N12CCC[C@@H]1CN[C@@H](C2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)C[C@H]1NC[C@@H]2N(C1)CCC2
• InChI: InChI=1S/C14H20N2/c1-2-5-12(6-3-1)9-13-11-16-8-4-7-14(16)10-15-13/h1-3,5-6,13-15H,4,7-11H2/t13-,14-/m1/s1
• InChIKey: FMZYVYGAYTZOHQ-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 816429-58-0
• MDL Number: MFCD04972244
• PubChem SID: 162042559
• PubChem CID: 44118798

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5827903
• LogD (pH = 7.4): -0.68250847
• Log P: 2.192707
• Molar Refractivity: 66.9925 cm^3
• Polarizability: 26.626148 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 101-103°C/1mm

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon