Basic information
- CAS
83454-31-3- Standard SMILES
CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2- InChIKey
RKUNBYITZUJHSG-UHFFFAOYSA-N- Molecular formula
- C17H23NO3
- Average molar mass
- 289.4 g/mol
- Monoisotopic mass
- 289.1677936
Overview
3-hydroxy-2-phenylpropanoic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester is a tropane alkaloid.
Names & identifiers
- Preferred name
- (8-Methyl-8-Azabicyclo(3.2.1)Octan-3-Yl) 3-Hydroxy-2-Phenylpropanoate
- IUPAC
- (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
- English name
- atropine
- Molecular weight
- 0
Names & synonyms
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate(8-Methyl-8-Azabicyclo(3.2.1)Octan-3-Yl) 3-Hydroxy-2-PhenylpropanoateRefChem:1050733hyoscyamineL-Hyoscyamine8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoates4014Atropine sulfate83454-31-3Atropine sulfate anhydrousDL-Tropyl tropateDaturine (sulfate)
Show more names
Benzeneacetic acid, α-(hydroxymethyl)-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester
1.alpha.H,5.alpha.H-Tropan-3.alpha.-ol (.+/-.)-tropate (ester)Benzeneacetic acid, .alpha.-(hydroxymethyl)- 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester endo-(.+/-.)-L-Hyoscyamine (sulfate)CHEMBL195SR-01000075162DL -HyoscyamineBenzeneacetic acid, .alpha.-(hydroxymethyl)-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, [3(S)-endo]-Atropine,(-)
Database identifiers
- CAS
83454-31-3- PubChem CID
- 3661
- DTXSID
DTXSID00858967
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 353
Experimental & physicochemical properties
DrugsPharmaceuticals
Chemistry & industry
Additional notes
DefinitionChEBI: 3-hydroxy-2-phenylpropanoic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester is a tropane alkaloid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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