8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-(hydroxymethyl)-2-phenylpropanoate

• ChemBase ID: 170770
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: C12CCC(N1C)CC(C2)OC(=O)C(c1ccccc1)(CO)CO
• Canonical SMILES: OCC(c1ccccc1)(C(=O)OC1CC2CCC(C1)N2C)CO
• InChI: InChI=1S/C18H25NO4/c1-19-14-7-8-15(19)10-16(9-14)23-17(22)18(11-20,12-21)13-5-3-2-4-6-13/h2-6,14-16,20-21H,7-12H2,1H3
• InChIKey: ICTCLIOSQZBOFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-(hydroxymethyl)-2-phenylpropanoate
• IUPAC Traditional name: 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-(hydroxymethyl)-2-phenylpropanoate
• Synonyms: 2-(Hydroxymethyl)-2-phenyl-hydracrylic Acid 3α-Tropanyl Ester; α-Hydroxymethyl Atropine

Database IDs

• CAS Number: 2515-36-8
• PubChem SID: 164226680
• PubChem CID: 53463878

CALCULATED PROPERTIES

• Acid pKa: 14.413896
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5048585
• LogD (pH = 7.4): -1.1305009
• Log P: 0.8464842
• Molar Refractivity: 87.0921 cm^3
• Polarizability: 34.502857 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H946400

Byproduct produced in the preparation of Atropine.