(1R,9aR)-octahydro-1H-quinolizine-1-carboxylic acid

• ChemBase ID: 307117
• Molecular Formular: C10H17NO2
• Molecular Mass: 183.24748
• Monoisotopic Mass: 183.12592879
• SMILES: [C@@H]1([C@@H]2N(CCC1)CCCC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C10H17NO2/c12-10(13)8-4-3-7-11-6-2-1-5-9(8)11/h8-9H,1-7H2,(H,12,13)/t8-,9-/m1/s1
• InChIKey: ZYQJGZAVMHNFNY-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizine-1-carboxylic acid
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizine-1-carboxylic acid
• Synonyms: (1R,9aR)-octahydro-2H-quinolizine-1-carboxylic acid

Database IDs

• CAS Number: 574-99-2
• MDL Number: MFCD09971169

CALCULATED PROPERTIES

• Polarizability: 19.736694 Å^3
• Polar Surface Area: 40.54 Å^2
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4081726
• LogD (pH = 7.4): -1.4018037
• Log P: -1.401556
• Molar Refractivity: 50.0282 cm^3