(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-chlorobutanoate

• ChemBase ID: 187417
• Molecular Formular: C14H24ClNO2
• Molecular Mass: 273.79886
• Monoisotopic Mass: 273.14955669
• SMILES: N12[C@@H]([C@H](COC(=O)CCCCl)CCC1)CCCC2
• Canonical SMILES: ClCCCC(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C14H24ClNO2/c15-8-3-7-14(17)18-11-12-5-4-10-16-9-2-1-6-13(12)16/h12-13H,1-11H2/t12-,13+/m0/s1
• InChIKey: TXFMNDVUFFVBMF-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-chlorobutanoate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-chlorobutanoate

Database IDs

• PubChem SID: 164243327
• PubChem CID: 6351734

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8953077
• LogD (pH = 7.4): 0.54305804
• Log P: 2.4246628
• Molar Refractivity: 73.6029 cm^3
• Polarizability: 29.178944 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds