5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole;hydrochloride

C16H19ClFN3O — CID 120838748

IUPAC5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1cc(-c2noc([C@@]34CCC[C@@H]3CNC4)n2)ccc1F.Cl
InChIInChI=1S/C16H18FN3O.ClH/c1-10-7-11(4-5-13(10)17)14-19-15(21-20-14)16-6-2-3-12(16)8-18-9-16;/h4-5,7,12,18H,2-3,6,8-9H2,1H3;1H/t12-,16-;/m1./s1
InChIKeySZESYWAJBSWCBF-VQZRABBESA-N
MW323.80 g/mol
LogP3.25
Rot. Bonds2

About 5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole;hydrochloride

5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120838748) has the molecular formula C16H19ClFN3O and a molecular weight of 323.80 g/mol. Its IUPAC name is 5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120838748
Molecular FormulaC16H19ClFN3O
Molecular Weight323.80 g/mol
Exact Mass323.12
IUPAC Name5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1cc(-c2noc([C@@]34CCC[C@@H]3CNC4)n2)ccc1F.Cl
InChIInChI=1S/C16H18FN3O.ClH/c1-10-7-11(4-5-13(10)17)14-19-15(21-20-14)16-6-2-3-12(16)8-18-9-16;/h4-5,7,12,18H,2-3,6,8-9H2,1H3;1H/t12-,16-;/m1./s1
InChIKeySZESYWAJBSWCBF-VQZRABBESA-N
XLogP3.25
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole;hydrochloride with MolForge

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Related Compounds

5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole
CID 120838749
5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120840679
5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-naphthalen-1-yl-1,2,4-oxadiazole;hydrochloride
CID 120841238
1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 61291619
1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 61289707
3-(4-fluoro-3-methylphenyl)-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole
CID 93350958
5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-tert-butyl-1,2,4-oxadiazole;hydrochloride
CID 120837527
3-(4-fluoro-3-methylphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120838743
[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 115436512
2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-methylcyclohexan-1-amine
CID 120838725
3-(4-fluoro-3-methylphenyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 54933319
3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120838758

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole;hydrochloride (CID 120838748) is 5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole;hydrochloride is Cc1cc(-c2noc([C@@]34CCC[C@@H]3CNC4)n2)ccc1F.Cl.
What is the InChIKey of 5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is SZESYWAJBSWCBF-VQZRABBESA-N. The full InChI is InChI=1S/C16H18FN3O.ClH/c1-10-7-11(4-5-13(10)17)14-19-15(21-20-14)16-6-2-3-12(16)8-18-9-16;/h4-5,7,12,18H,2-3,6,8-9H2,1H3;1H/t12-,16-;/m1./s1.
What are the key properties of 5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole;hydrochloride?
5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 323.80 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120838748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).