(1S,3R,5S,6R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate hydrobromide

• ChemBase ID: 221364
• Molecular Formular: C17H24BrNO4
• Molecular Mass: 386.28076
• Monoisotopic Mass: 385.08887025
• SMILES: N1([C@@H]2C[C@H]([C@H]1C[C@@H](C2)OC(=O)[C@@H](c1ccccc1)CO)O)C.Br
• Canonical SMILES: OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2C[C@H]([C@@H](C1)N2C)O.Br
• InChI: InChI=1S/C17H23NO4.BrH/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11;/h2-6,12-16,19-20H,7-10H2,1H3;1H/t12-,13-,14-,15+,16-;/m1./s1
• InChIKey: KMYQCELRVANQNG-FFEVZHJYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,5S,6R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate hydrobromide
• IUPAC Traditional name: (1S,3R,5S,6R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate hydrobromide

Database IDs

• PubChem SID: 164277274
• PubChem CID: 52993794

CALCULATED PROPERTIES

• Acid pKa: 14.444837
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6904106
• LogD (pH = 7.4): -1.0306909
• Log P: 0.4235434
• Molar Refractivity: 82.1343 cm^3
• Polarizability: 32.665527 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HBr
• Classification: Genuine Natural Compounds