5-benzyl-3-pyrrolidin-2-yl-1,2,4-oxadiazole

C13H15N3O — CID 63317448

IUPAC5-benzyl-3-pyrrolidin-2-yl-1,2,4-oxadiazole
SMILESc1ccc(Cc2nc(C3CCCN3)no2)cc1
InChIInChI=1S/C13H15N3O/c1-2-5-10(6-3-1)9-12-15-13(16-17-12)11-7-4-8-14-11/h1-3,5-6,11,14H,4,7-9H2
InChIKeyAOQNPTPZIGYGAM-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.08
Rot. Bonds3

About 5-benzyl-3-pyrrolidin-2-yl-1,2,4-oxadiazole

5-benzyl-3-pyrrolidin-2-yl-1,2,4-oxadiazole (PubChem CID 63317448) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 5-benzyl-3-pyrrolidin-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-benzyl-3-pyrrolidin-2-yl-1,2,4-oxadiazole
PubChem CID63317448
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name5-benzyl-3-pyrrolidin-2-yl-1,2,4-oxadiazole
SMILESc1ccc(Cc2nc(C3CCCN3)no2)cc1
InChIInChI=1S/C13H15N3O/c1-2-5-10(6-3-1)9-12-15-13(16-17-12)11-7-4-8-14-11/h1-3,5-6,11,14H,4,7-9H2
InChIKeyAOQNPTPZIGYGAM-UHFFFAOYSA-N
XLogP2.08
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-pyrrolidin-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-benzyl-3-pyrrolidin-2-yl-1,2,4-oxadiazole (CID 63317448) is 5-benzyl-3-pyrrolidin-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-benzyl-3-pyrrolidin-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-benzyl-3-pyrrolidin-2-yl-1,2,4-oxadiazole is c1ccc(Cc2nc(C3CCCN3)no2)cc1.
What is the InChIKey of 5-benzyl-3-pyrrolidin-2-yl-1,2,4-oxadiazole?
The InChIKey is AOQNPTPZIGYGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-2-5-10(6-3-1)9-12-15-13(16-17-12)11-7-4-8-14-11/h1-3,5-6,11,14H,4,7-9H2.
What are the key properties of 5-benzyl-3-pyrrolidin-2-yl-1,2,4-oxadiazole?
5-benzyl-3-pyrrolidin-2-yl-1,2,4-oxadiazole has a molecular weight of 229.28 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-pyrrolidin-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 63317448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).