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

• ChemBase ID: 187852
• Molecular Formular: C15H21NO2S
• Molecular Mass: 279.39774
• Monoisotopic Mass: 279.12929992
• SMILES: c1(C(=O)OC[C@H]2[C@@H]3N(CCC2)CCCC3)sccc1
• Canonical SMILES: O=C(c1cccs1)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C15H21NO2S/c17-15(14-7-4-10-19-14)18-11-12-5-3-9-16-8-2-1-6-13(12)16/h4,7,10,12-13H,1-3,5-6,8-9,11H2/t12-,13+/m0/s1
• InChIKey: KOUIWNVLIJBKHS-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243762
• PubChem CID: 11873581

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.014900761
• LogD (pH = 7.4): 1.4642798
• Log P: 3.328701
• Molar Refractivity: 76.9557 cm^3
• Polarizability: 30.069122 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