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

• ChemBase ID: 125869
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: O=C(O[C@@H]1C[C@@H]2N(C)[C@H](C1)C[C@@H]2O)[C@@H](c1ccccc1)CO
• Canonical SMILES: OC[C@H](c1ccccc1)C(=O)O[C@H]1C[C@@H]2C[C@@H]([C@H](C1)N2C)O
• InChI: InChI=1S/C17H23NO4/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/t12-,13+,14-,15+,16+/m1/s1
• InChIKey: WTQYWNWRJNXDEG-LEOABGAYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 55869-99-3
• PubChem SID: 162220214
• PubChem CID: 183088
• Chemspider ID: 159209
• Unique Ingredient Identifier: 01343Q8EL8
• Wikipedia Title: Anisodamine

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