methyl (1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

• ChemBase ID: 128359
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: CN1[C@@H]2CC[C@@H]1CC=C2C(=O)OC
• Canonical SMILES: COC(=O)C1=CC[C@@H]2N([C@@H]1CC2)C
• InChI: InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3/t7-,9+/m0/s1
• InChIKey: MPSNEAHFGOEKBI-IONNQARKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
• IUPAC Traditional name: methylecgonidine
• Synonyms: Anhydromethylecgonine; Anhydroecgonine methyl ester; Methylecgonidine

Database IDs

• CAS Number: 43021-26-7
• PubChem SID: 162222667
• PubChem CID: 14355582; 119478
• Chemspider ID: 21106453
• Wikipedia Title: Methylecgonidine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.6385471
• LogD (pH = 7.4): 0.12365511
• Log P: 1.1741343
• Molar Refractivity: 50.7424 cm^3
• Polarizability: 19.742533 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true