methyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate

• ChemBase ID: 68744
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: C12C(C(=O)CC(CC1)N2C)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)CC2N(C1CC2)C
• InChI: InChI=1S/C10H15NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-7,9H,3-5H2,1-2H3
• InChIKey: WXEMSGQRTGSYOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
• IUPAC Traditional name: methyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
• Synonyms: 2-Carbomethoxy-3-tropinone; Methyl 8-Methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate

Database IDs

• CAS Number: 36127-17-0
• MDL Number: MFCD03426159
• PubChem SID: 162034474
• PubChem CID: 251911

CALCULATED PROPERTIES

• Acid pKa: 10.964635
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9274316
• LogD (pH = 7.4): -0.16318241
• Log P: 0.5790373
• Molar Refractivity: 50.4057 cm^3
• Polarizability: 20.092665 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%