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

C21H27N3O2 — CID 128968177

IUPAC1-[(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
SMILESCC(C)(C)C(=O)N1C[C@H]2CCC[C@@]2(c2nc(Cc3ccccc3)no2)C1
InChIInChI=1S/C21H27N3O2/c1-20(2,3)19(25)24-13-16-10-7-11-21(16,14-24)18-22-17(23-26-18)12-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3/t16-,21-/m1/s1
InChIKeyVPOSWLZLQILOEF-IIBYNOLFSA-N
MW353.47 g/mol
LogP3.59
Rot. Bonds3

About 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

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 (PubChem CID 128968177) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID128968177
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[(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
SMILESCC(C)(C)C(=O)N1C[C@H]2CCC[C@@]2(c2nc(Cc3ccccc3)no2)C1
InChIInChI=1S/C21H27N3O2/c1-20(2,3)19(25)24-13-16-10-7-11-21(16,14-24)18-22-17(23-26-18)12-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3/t16-,21-/m1/s1
InChIKeyVPOSWLZLQILOEF-IIBYNOLFSA-N
XLogP3.59
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C(=O)N1C[C@H]2CCC[C@@]2(c2nc(Cc3ccccc3)no2)C1.
What is the InChIKey of 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?
The InChIKey is VPOSWLZLQILOEF-IIBYNOLFSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-20(2,3)19(25)24-13-16-10-7-11-21(16,14-24)18-22-17(23-26-18)12-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3/t16-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 353.47 g/mol, XLogP of 3.59, 3 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-benzyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 128968177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).