atropine

• atropine
• bmse000649 - data

InCHi String:
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16?

canonical SMILES:
CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3
isomeric SMILES:
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3


PUBCHEM iupac NAME
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate

PUBCHEM iupac TRADITIONAL NAME
3-hydroxy-2-phenyl-propionic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester

PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate

PUBCHEM iupac CAS NAME
3-hydroxy-2-phenylpropanoic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester



PubChem Substance (SID):   111677788   56313665   46476231
PubChem Compound (CID):   174174
KEGG: Compound ID   D00113
CAS Registry IDs:   51-55-8
PDB Chemical Component   OIN
Miscellaneous Databases and IDs:   Sigma-Aldrich A0132_SIGMA   ChEBI CHEBI:16684   EPA DSSTox 48639   ChemSpider 19951946   MMCD cq_00971   MDL MFCD00022622