3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanoic acid

• ChemBase ID: 307116
• Molecular Formular: C12H21NO2
• Molecular Mass: 211.30064
• Monoisotopic Mass: 211.15722892
• SMILES: N12[C@@H]([C@H](CCC(=O)O)CCC1)CCCC2
• Canonical SMILES: OC(=O)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C12H21NO2/c14-12(15)7-6-10-4-3-9-13-8-2-1-5-11(10)13/h10-11H,1-9H2,(H,14,15)/t10-,11+/m0/s1
• InChIKey: SGVLEINHEWUGMS-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanoic acid
• Synonyms: 3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanoic acid

Database IDs

• CAS Number: 1178002-49-7
• MDL Number: MFCD09864296

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8852385
• LogD (pH = 7.4): -0.8465716
• Log P: -0.8451463
• Molar Refractivity: 59.2813 cm^3
• Polarizability: 23.412664 Å^3
• Polar Surface Area: 40.54 Å^2