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

C13H22ClN3O — CID 120837527

IUPAC5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-tert-butyl-1,2,4-oxadiazole;hydrochloride
SMILESCC(C)(C)c1noc([C@@]23CCC[C@@H]2CNC3)n1.Cl
InChIInChI=1S/C13H21N3O.ClH/c1-12(2,3)10-15-11(17-16-10)13-6-4-5-9(13)7-14-8-13;/h9,14H,4-8H2,1-3H3;1H/t9-,13-;/m1./s1
InChIKeyYODZDAGAZZVNGT-BDROLASLSA-N
MW271.79 g/mol
LogP2.43
Rot. Bonds1

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

5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-tert-butyl-1,2,4-oxadiazole;hydrochloride (PubChem CID 120837527) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is 5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-tert-butyl-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-tert-butyl-1,2,4-oxadiazole;hydrochloride
PubChem CID120837527
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC Name5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-tert-butyl-1,2,4-oxadiazole;hydrochloride
SMILESCC(C)(C)c1noc([C@@]23CCC[C@@H]2CNC3)n1.Cl
InChIInChI=1S/C13H21N3O.ClH/c1-12(2,3)10-15-11(17-16-10)13-6-4-5-9(13)7-14-8-13;/h9,14H,4-8H2,1-3H3;1H/t9-,13-;/m1./s1
InChIKeyYODZDAGAZZVNGT-BDROLASLSA-N
XLogP2.43
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 52.43
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-tert-butyl-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;hydrochloride
CID 120838748
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
2-[5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1,2,4-oxadiazol-3-yl]-N-cyclohexylacetamide;hydrochloride
CID 120835182
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
2-[5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1,2,4-oxadiazol-3-yl]-N-(4-methylphenyl)acetamide
CID 120835352
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
3-tert-butyl-5-(3-propylpiperidin-3-yl)-1,2,4-oxadiazole
CID 63137913
3-tert-butyl-5-(4-propylpiperidin-4-yl)-1,2,4-oxadiazole
CID 63126026
3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 75181358
(3aR,6aS)-3a-naphthalen-2-yl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 53391718
trans-(1R,3S)-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol
CID 125454487
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)oxolan-3-amine
CID 64888058

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-tert-butyl-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-tert-butyl-1,2,4-oxadiazole;hydrochloride (CID 120837527) is 5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-tert-butyl-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-tert-butyl-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-tert-butyl-1,2,4-oxadiazole;hydrochloride is CC(C)(C)c1noc([C@@]23CCC[C@@H]2CNC3)n1.Cl.
What is the InChIKey of 5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-tert-butyl-1,2,4-oxadiazole;hydrochloride?
The InChIKey is YODZDAGAZZVNGT-BDROLASLSA-N. The full InChI is InChI=1S/C13H21N3O.ClH/c1-12(2,3)10-15-11(17-16-10)13-6-4-5-9(13)7-14-8-13;/h9,14H,4-8H2,1-3H3;1H/t9-,13-;/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-tert-butyl-1,2,4-oxadiazole;hydrochloride?
5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-tert-butyl-1,2,4-oxadiazole;hydrochloride has a molecular weight of 271.79 g/mol, XLogP of 2.43, 1 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-tert-butyl-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120837527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).