(3(R)-endo)-3-(3-Hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-8-azoniabicyclo(3.2.1)octane
Basic information
- CAS
57-69-2- Standard SMILES
C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2- InChIKey
PIPAJLPNWZMYQA-WFVVYAPDSA-N- Molecular formula
- C18H26NO3+
- Average molar mass
- 304.4 g/mol
- Monoisotopic mass
- 304.19126869
Overview
Methylatropine is a tropane alkaloid.
Names & identifiers
- Preferred name
- (3(R)-endo)-3-(3-Hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-8-azoniabicyclo(3.2.1)octane
- IUPAC
- [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
Names & synonyms
57-69-2MLS001164298(3(R)-endo)-3-(3-Hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-8-azoniabicyclo(3.2.1)octane8-Azoniabicyclo(3.2.1)octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, (3(R)-endo)-SMR000539616methylatropine-nitrateLopac-A-6883NCIStruc1_001069NCIStruc2_001378CHEMBL1433395CHEMBL3349294BDBM61350
Show more names
CHEBI:134749cid_24761137DTXSID001121449NCI61810CCG-37007NCGC00015080-01NCGC00015080-02NCGC00015080-03
Database identifiers
- CAS
57-69-2- PubChem CID
- 1550101
- DTXSID
DTXSID001121449- ChEMBL
CHEMBL1433395、CHEMBL3349294- ChEBI
CHEBI:134749- Nikkaji
- J221.501B
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 1
- Complexity
- 387
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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