(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-bromobutanoate

• ChemBase ID: 187595
• Molecular Formular: C14H24BrNO2
• Molecular Mass: 318.24986
• Monoisotopic Mass: 317.09904101
• SMILES: N12[C@@H]([C@H](COC(=O)C(Br)CC)CCC1)CCCC2
• Canonical SMILES: CCC(C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2)Br
• InChI: InChI=1S/C14H24BrNO2/c1-2-12(15)14(17)18-10-11-6-5-9-16-8-4-3-7-13(11)16/h11-13H,2-10H2,1H3/t11-,12?,13+/m0/s1
• InChIKey: IPAPBHNJJZLKKE-IAMFDIQRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-bromobutanoate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-bromobutanoate

Database IDs

• PubChem SID: 164243505
• PubChem CID: 16396863

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.14419968
• LogD (pH = 7.4): 1.2941661
• Log P: 3.1757708
• Molar Refractivity: 76.1499 cm^3
• Polarizability: 30.041906 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