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

• ChemBase ID: 112050
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@H](CO)c1ccccc1
• Canonical SMILES: OC[C@H](c1ccccc1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C
• InChI: InChI=1S/C17H23NO3/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/t13-,14+,15?,16-/m1/s1
• InChIKey: RKUNBYITZUJHSG-VFSICIBPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 101-31-5
• PubChem SID: 162096827
• PubChem CID: 154417

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

DETAILS

MP Biomedicals - 05222337

MP Biomedicals Rare Chemical collection