(1R,5S)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid

• ChemBase ID: 127211
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: OC(=O)C1=CC[C@@H]2CC[C@H]1N2
• Canonical SMILES: OC(=O)C1=CC[C@H]2N[C@@H]1CC2
• InChI: InChI=1S/C8H11NO2/c10-8(11)6-3-1-5-2-4-7(6)9-5/h3,5,7,9H,1-2,4H2,(H,10,11)/t5-,7-/m1/s1
• InChIKey: ZAZOGAHQAWUCJK-IYSWYEEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
• IUPAC Traditional name: ecgonidine
• Synonyms: Anhydroecgonine; Ecgonidine

Database IDs

• CAS Number: 484-93-5
• PubChem SID: 162221533
• PubChem CID: 101709; 20054899
• Chemspider ID: 16735787
• Wikipedia Title: Ecgonidine

CALCULATED PROPERTIES

• Acid pKa: 3.710198
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.065287
• LogD (pH = 7.4): -2.0600939
• Log P: -2.0598822
• Molar Refractivity: 40.6786 cm^3
• Polarizability: 15.820687 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true