(1R,2R,4S,5S,7S)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 3-hydroxy-2-phenylpropanoate

• ChemBase ID: 306099
• Molecular Formular: C16H19NO4
• Molecular Mass: 289.32636
• Monoisotopic Mass: 289.13140809
• SMILES: [C@@H]12[C@@H]([C@@H]3C[C@H](C[C@H]1N3)OC(=O)C(c1ccccc1)CO)O2
• Canonical SMILES: OCC(c1ccccc1)C(=O)O[C@@H]1C[C@@H]2N[C@H](C1)[C@H]1[C@@H]2O1
• InChI: InChI=1S/C16H19NO4/c18-8-11(9-4-2-1-3-5-9)16(19)20-10-6-12-14-15(21-14)13(7-10)17-12/h1-5,10-15,17-18H,6-8H2/t10-,11?,12-,13+,14-,15+
• InChIKey: MOYZEMOPQDTDHA-HZDUJQEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4S,5S,7S)-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-7-yl 3-hydroxy-2-phenylpropanoate
• IUPAC Traditional name: (1R,2R,4S,5S,7S)-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-7-yl 3-hydroxy-2-phenylpropanoate
• Synonyms: Norhyoscine; Norscopolamine

Database IDs

• CAS Number: 4684-28-0

CALCULATED PROPERTIES

• Acid pKa: 15.1457405
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4682107
• LogD (pH = 7.4): -0.9213078
• Log P: 0.51190436
• Molar Refractivity: 74.4266 cm^3
• Polarizability: 30.17853 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder