(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-(thiophen-2-yl)acetate

• ChemBase ID: 199475
• Molecular Formular: C16H23NO2S
• Molecular Mass: 293.42432
• Monoisotopic Mass: 293.14494998
• SMILES: N12[C@@H]([C@H](COC(=O)Cc3sccc3)CCC1)CCCC2
• Canonical SMILES: O=C(Cc1cccs1)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C16H23NO2S/c18-16(11-14-6-4-10-20-14)19-12-13-5-3-9-17-8-2-1-7-15(13)17/h4,6,10,13,15H,1-3,5,7-9,11-12H2/t13-,15+/m0/s1
• InChIKey: KEWXUCFCBRVLST-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255385
• PubChem CID: 11875243

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.21110424
• LogD (pH = 7.4): 1.2272615
• Log P: 3.1088665
• Molar Refractivity: 81.0071 cm^3
• Polarizability: 31.912025 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