(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3-bromopropanoate

• ChemBase ID: 186587
• Molecular Formular: C13H22BrNO2
• Molecular Mass: 304.22328
• Monoisotopic Mass: 303.08339095
• SMILES: N12[C@@H]([C@H](COC(=O)CCBr)CCC1)CCCC2
• Canonical SMILES: BrCCC(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C13H22BrNO2/c14-7-6-13(16)17-10-11-4-3-9-15-8-2-1-5-12(11)15/h11-12H,1-10H2/t11-,12+/m0/s1
• InChIKey: FKJQCTBFDDVHFK-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3-bromopropanoate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3-bromopropanoate

Database IDs

• PubChem SID: 164242497
• PubChem CID: 6353631

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.99847364
• LogD (pH = 7.4): 0.43989208
• Log P: 2.321497
• Molar Refractivity: 71.8314 cm^3
• Polarizability: 28.213608 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds