(2R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 3-hydroxy-2-phenylpropanoate hydrobromide

• ChemBase ID: 199196
• Molecular Formular: C17H22BrNO4
• Molecular Mass: 384.26488
• Monoisotopic Mass: 383.07322019
• SMILES: C12[C@H](O1)C1N(C2CC(C1)OC(=O)C(c1ccccc1)CO)C.Br
• Canonical SMILES: OCC(c1ccccc1)C(=O)OC1CC2N(C(C1)[C@@H]1C2O1)C.Br
• InChI: InChI=1S/C17H21NO4.BrH/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;/h2-6,11-16,19H,7-9H2,1H3;1H/t11?,12?,13?,14?,15-,16?;/m1./s1
• InChIKey: WTGQALLALWYDJH-JVYQSURJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-7-yl 3-hydroxy-2-phenylpropanoate hydrobromide
• IUPAC Traditional name: (2R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-7-yl 3-hydroxy-2-phenylpropanoate hydrobromide

Database IDs

• PubChem SID: 164255106
• PubChem CID: 52993863

CALCULATED PROPERTIES

• Acid pKa: 15.14574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.56972116
• LogD (pH = 7.4): 0.7621961
• Log P: 0.8949523
• Molar Refractivity: 79.7213 cm^3
• Polarizability: 32.014694 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HBr
• Classification: Rare Genuine Natural Compounds