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

• ChemBase ID: 119001
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: N1([C@@H]2C[C@H](OC(=O)C(c3ccccc3)CO)C[C@H]1CC2)C.O
• Canonical SMILES: OCC(c1ccccc1)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2C.O
• InChI: InChI=1S/C17H23NO3.H2O/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;/h2-6,13-16,19H,7-11H2,1H3;1H2/t13-,14+,15+,16?
• InChIKey: TVKVKSNZFCRXOH-RIMUKSHESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107374
• PubChem CID: 51051762

CALCULATED PROPERTIES

• Acid pKa: 15.1457405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7801015
• LogD (pH = 7.4): -0.40574417
• Log P: 1.571241
• Molar Refractivity: 80.8164 cm^3
• Polarizability: 32.034832 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O