SM 21   

GtoPdb Ligand ID: 6682

Synonyms: (±)-SM21 | (RS)-SM21 | SM-21
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 38.77
Molecular weight 337.14
XLogP 4.12
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCC(C(=O)OC1CC2CCC(C1)N2C)Oc1ccc(cc1)Cl
Isomeric SMILES CCC(C(=O)OC1CC2CCC(C1)N2C)Oc1ccc(cc1)Cl
InChI InChI=1S/C18H24ClNO3/c1-3-17(22-15-8-4-12(19)5-9-15)18(21)23-16-10-13-6-7-14(11-16)20(13)2/h4-5,8-9,13-14,16-17H,3,6-7,10-11H2,1-2H3
InChI Key WTPAXDRULIZRDJ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate
Synonyms
(±)-SM21 | (RS)-SM21 | SM-21
Database Links
CAS Registry No. 155058-71-2 (source: Scifinder)
ChEMBL Ligand CHEMBL45951
GtoPdb PubChem SID 178103294
PubChem CID 4679312
Search Google for chemical match using the InChIKey WTPAXDRULIZRDJ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone WTPAXDRULIZRDJ
Search UniChem for chemical match using the InChIKey WTPAXDRULIZRDJ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone WTPAXDRULIZRDJ