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

• ChemBase ID: 159386
• Molecular Formular: C18H21NO5
• Molecular Mass: 331.36304
• Monoisotopic Mass: 331.14197278
• SMILES: O(C(=O)[C@@H](c1ccccc1)COC(=O)C)[C@H]1C[C@H]2[C@H]3[C@@H]([C@H](N2)C1)O3
• Canonical SMILES: O=C([C@@H](c1ccccc1)COC(=O)C)O[C@@H]1C[C@H]2N[C@@H](C1)[C@H]1[C@@H]2O1
• InChI: InChI=1S/C18H21NO5/c1-10(20)22-9-13(11-5-3-2-4-6-11)18(21)23-12-7-14-16-17(24-16)15(8-12)19-14/h2-6,12-17,19H,7-9H2,1H3/t12-,13-,14-,15+,16-,17+/m1/s1
• InChIKey: DJAUMZBNIYQAMW-IKIFYQGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4S,5S,7R)-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-7-yl (2S)-3-(acetyloxy)-2-phenylpropanoate
• IUPAC Traditional name: (1R,2R,4S,5S,7R)-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-7-yl (2S)-3-(acetyloxy)-2-phenylpropanoate
• Synonyms: [7(S)-(1α,2β,4β,5α,7β)]- α-[(Acetyloxy)methyl]-benzeneacetic Acid 3-Oxa-9-azatricyclo[3.3.1.02,4]non-7-yl Ester; O-Acetyl-(-)-norscopolamine

Database IDs

• CAS Number: 5027-68-9
• PubChem SID: 162253521
• PubChem CID: 71312964

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0270853
• LogD (pH = 7.4): -0.4801824
• Log P: 0.95302975
• Molar Refractivity: 83.5781 cm^3
• Polarizability: 34.0248 Å^3
• Polar Surface Area: 77.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - A187285

Nor Scopolamine (N825880) derivative.