1-[(3aS,6aS)-3a-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethylbutan-1-one

C21H27N3O2 — CID 128968019

IUPAC1-[(3aS,6aS)-3a-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1C[C@H]2CCC[C@@]2(c2nc(-c3ccccc3)no2)C1
InChIInChI=1S/C21H27N3O2/c1-3-15(4-2)19(25)24-13-17-11-8-12-21(17,14-24)20-22-18(23-26-20)16-9-6-5-7-10-16/h5-7,9-10,15,17H,3-4,8,11-14H2,1-2H3/t17-,21-/m1/s1
InChIKeyZPZSLCUMEJFTJH-DYESRHJHSA-N
MW353.47 g/mol
LogP4.05
Rot. Bonds5

About 1-[(3aS,6aS)-3a-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethylbutan-1-one

1-[(3aS,6aS)-3a-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethylbutan-1-one (PubChem CID 128968019) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[(3aS,6aS)-3a-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aS)-3a-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethylbutan-1-one
PubChem CID128968019
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[(3aS,6aS)-3a-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1C[C@H]2CCC[C@@]2(c2nc(-c3ccccc3)no2)C1
InChIInChI=1S/C21H27N3O2/c1-3-15(4-2)19(25)24-13-17-11-8-12-21(17,14-24)20-22-18(23-26-20)16-9-6-5-7-10-16/h5-7,9-10,15,17H,3-4,8,11-14H2,1-2H3/t17-,21-/m1/s1
InChIKeyZPZSLCUMEJFTJH-DYESRHJHSA-N
XLogP4.05
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,6aS)-3a-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethylbutan-1-one with MolForge

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Related Compounds

(2S)-1-[(3aS,6aS)-3a-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylpentan-1-one
CID 129324788
1-[(3aS,6aS)-3a-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone
CID 128966010
1-[(3aS,6aS)-3a-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,4-dimethylpentan-1-one
CID 128970122
2-ethyl-1-[(4S)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one
CID 97045306
4-[3-[(3aS,6aS)-3a-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propyl]morpholine
CID 128966757
(3aS,6aS)-N-ethyl-N-propan-2-yl-3a-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
CID 128980948
1-[(3aS,6aS)-3a-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2,2-dimethylpropan-1-one
CID 128968177
1-[5,5-dioxo-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-ethylbutan-1-one
CID 146066450
[(3aS,6aS)-3a-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-4-yl)methanone
CID 128966066
1-[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(5-methyl-1,2-oxazol-3-yl)ethanone
CID 100745856
2-[(3aS,6aS)-3a-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-N-(2-methoxyphenyl)acetamide
CID 128967654
[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-nitrothiophen-2-yl)methanone
CID 128969543

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-3a-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[(3aS,6aS)-3a-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethylbutan-1-one (CID 128968019) is 1-[(3aS,6aS)-3a-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[(3aS,6aS)-3a-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[(3aS,6aS)-3a-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1C[C@H]2CCC[C@@]2(c2nc(-c3ccccc3)no2)C1.
What is the InChIKey of 1-[(3aS,6aS)-3a-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethylbutan-1-one?
The InChIKey is ZPZSLCUMEJFTJH-DYESRHJHSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-3-15(4-2)19(25)24-13-17-11-8-12-21(17,14-24)20-22-18(23-26-20)16-9-6-5-7-10-16/h5-7,9-10,15,17H,3-4,8,11-14H2,1-2H3/t17-,21-/m1/s1.
What are the key properties of 1-[(3aS,6aS)-3a-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethylbutan-1-one?
1-[(3aS,6aS)-3a-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethylbutan-1-one has a molecular weight of 353.47 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-3a-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 128968019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).