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

C16H18FN3O — CID 120838749

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
SMILESCc1cc(-c2noc([C@@]34CCC[C@@H]3CNC4)n2)ccc1F
InChIInChI=1S/C16H18FN3O/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/t12-,16-/m1/s1
InChIKeyZOYFOTZWGZHJHW-MLGOLLRUSA-N
MW287.34 g/mol
LogP2.83
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

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 (PubChem CID 120838749) has the molecular formula C16H18FN3O and a molecular weight of 287.34 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.

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
PubChem CID120838749
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
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
SMILESCc1cc(-c2noc([C@@]34CCC[C@@H]3CNC4)n2)ccc1F
InChIInChI=1S/C16H18FN3O/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/t12-,16-/m1/s1
InChIKeyZOYFOTZWGZHJHW-MLGOLLRUSA-N
XLogP2.83
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.83
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 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;hydrochloride
CID 120838748
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
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
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
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
2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine
CID 82763018

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?
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 (CID 120838749) 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.
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?
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 is Cc1cc(-c2noc([C@@]34CCC[C@@H]3CNC4)n2)ccc1F.
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?
The InChIKey is ZOYFOTZWGZHJHW-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H18FN3O/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/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?
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 has a molecular weight of 287.34 g/mol, XLogP of 2.83, 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 is sourced from PubChem (CID 120838749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).