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

• ChemBase ID: 128100
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: CN1[C@@H]2C[C@@H](OC(=O)[C@@H](Cc3ccccc3)O)C[C@H]1CC2
• Canonical SMILES: O[C@@H](C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C)Cc1ccccc1
• InChI: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)11-15(10-13)21-17(20)16(19)9-12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1
• InChIKey: FNRXUEYLFZLOEZ-FXUDXRNXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21956-47-8
• PubChem SID: 162222414
• PubChem CID: 443005; 12311316
• Chemspider ID: 391307
• Wikipedia Title: Littorine

CALCULATED PROPERTIES

• Acid pKa: 12.614994
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4688133
• LogD (pH = 7.4): -0.09445684
• Log P: 1.8825287
• Molar Refractivity: 80.5604 cm^3
• Polarizability: 32.036613 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true