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

• ChemBase ID: 161771
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: C12CCC(N1C(=O)OCc1ccccc1)CC(O)C2
• Canonical SMILES: OC1CC2CCC(C1)N2C(=O)OCc1ccccc1
• InChI: InChI=1S/C15H19NO3/c17-14-8-12-6-7-13(9-14)16(12)15(18)19-10-11-4-2-1-3-5-11/h1-5,12-14,17H,6-10H2
• InChIKey: AXRYOOOSGBBQPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• IUPAC Traditional name: benzyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• Synonyms: endo-3-Hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic Acid Phenylmethyl Ester; 3α-Hydroxy-8-nortropanecarboxylic Acid Benzyl Ester; N-Benzyloxycarbonyl Nortropine

Database IDs

• CAS Number: 109840-91-7
• PubChem SID: 162255906
• PubChem CID: 46780768

CALCULATED PROPERTIES

• Acid pKa: 15.158869
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6042192
• LogD (pH = 7.4): 1.6042192
• Log P: 1.6042192
• Molar Refractivity: 71.1012 cm^3
• Polarizability: 27.966578 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMF; Methanol
• Apperance: Off-White Solid