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

• ChemBase ID: 186573
• Molecular Formular: C16H27NO2
• Molecular Mass: 265.39108
• Monoisotopic Mass: 265.20417911
• SMILES: N12[C@@H]([C@H](COC(=O)C3CCCC3)CCC1)CCCC2
• Canonical SMILES: O=C(C1CCCC1)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C16H27NO2/c18-16(13-6-1-2-7-13)19-12-14-8-5-11-17-10-4-3-9-15(14)17/h13-15H,1-12H2/t14-,15+/m0/s1
• InChIKey: QPBHVUSXOHDYKE-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242483
• PubChem CID: 11873345

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.28939188
• LogD (pH = 7.4): 1.1489738
• Log P: 3.0305786
• Molar Refractivity: 75.9965 cm^3
• Polarizability: 30.30214 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds