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

• ChemBase ID: 199036
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: N12[C@@H]([C@H](COC(=O)c3occc3)CCC1)CCCC2
• Canonical SMILES: O=C(c1ccco1)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C15H21NO3/c17-15(14-7-4-10-18-14)19-11-12-5-3-9-16-8-2-1-6-13(12)16/h4,7,10,12-13H,1-3,5-6,8-9,11H2/t12-,13+/m0/s1
• InChIKey: YUBGHPIFZHJULL-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254946
• PubChem CID: 11875219

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8358275
• LogD (pH = 7.4): 0.61686414
• Log P: 2.476066
• Molar Refractivity: 72.4567 cm^3
• Polarizability: 28.272366 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds