methyl 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate

• ChemBase ID: 114035
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: C1(CC2N(C(C1)CC2)C)(C(=O)OC)O
• Canonical SMILES: COC(=O)C1(O)CC2CCC(C1)N2C
• InChI: InChI=1S/C10H17NO3/c1-11-7-3-4-8(11)6-10(13,5-7)9(12)14-2/h7-8,13H,3-6H2,1-2H3
• InChIKey: BXLHYEPIHGNTHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
• IUPAC Traditional name: methyl 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
• Synonyms: methyl 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate

Database IDs

• MDL Number: MFCD06809787
• PubChem SID: 162099553
• PubChem CID: 44891440

CALCULATED PROPERTIES

• Acid pKa: 12.267535
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9076245
• LogD (pH = 7.4): -1.1428225
• Log P: -0.11441482
• Molar Refractivity: 51.4873 cm^3
• Polarizability: 20.633392 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.735

Product Information

• Purity: 95+%