5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(2-methoxybutan-2-yl)-1,2,4-oxadiazole

C13H21N3O2 — CID 116740462

IUPAC5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(2-methoxybutan-2-yl)-1,2,4-oxadiazole
SMILESCCC(C)(OC)c1noc(C2CC3CCC2N3)n1
InChIInChI=1S/C13H21N3O2/c1-4-13(2,17-3)12-15-11(18-16-12)9-7-8-5-6-10(9)14-8/h8-10,14H,4-7H2,1-3H3
InChIKeyNEDNKGIEAPZSOD-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.95
Rot. Bonds4

About 5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(2-methoxybutan-2-yl)-1,2,4-oxadiazole

5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(2-methoxybutan-2-yl)-1,2,4-oxadiazole (PubChem CID 116740462) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(2-methoxybutan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(2-methoxybutan-2-yl)-1,2,4-oxadiazole
PubChem CID116740462
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(2-methoxybutan-2-yl)-1,2,4-oxadiazole
SMILESCCC(C)(OC)c1noc(C2CC3CCC2N3)n1
InChIInChI=1S/C13H21N3O2/c1-4-13(2,17-3)12-15-11(18-16-12)9-7-8-5-6-10(9)14-8/h8-10,14H,4-7H2,1-3H3
InChIKeyNEDNKGIEAPZSOD-UHFFFAOYSA-N
XLogP1.95
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(2-methoxybutan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(2-methoxybutan-2-yl)-1,2,4-oxadiazole (CID 116740462) is 5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(2-methoxybutan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(2-methoxybutan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(2-methoxybutan-2-yl)-1,2,4-oxadiazole is CCC(C)(OC)c1noc(C2CC3CCC2N3)n1.
What is the InChIKey of 5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(2-methoxybutan-2-yl)-1,2,4-oxadiazole?
The InChIKey is NEDNKGIEAPZSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-4-13(2,17-3)12-15-11(18-16-12)9-7-8-5-6-10(9)14-8/h8-10,14H,4-7H2,1-3H3.
What are the key properties of 5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(2-methoxybutan-2-yl)-1,2,4-oxadiazole?
5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(2-methoxybutan-2-yl)-1,2,4-oxadiazole has a molecular weight of 251.33 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(2-methoxybutan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 116740462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).