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

C9H13N3O — CID 100962650

IUPAC5-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc([C@@H]2C[C@H]3CC[C@@H]2N3)n1
InChIInChI=1S/C9H13N3O/c1-5-10-9(13-12-5)7-4-6-2-3-8(7)11-6/h6-8,11H,2-4H2,1H3/t6-,7-,8+/m1/s1
InChIKeyDCXSASGOFIVZCG-PRJMDXOYSA-N
MW179.22 g/mol
LogP0.99
Rot. Bonds1

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

5-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 100962650) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 5-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2,4-oxadiazole
PubChem CID100962650
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name5-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc([C@@H]2C[C@H]3CC[C@@H]2N3)n1
InChIInChI=1S/C9H13N3O/c1-5-10-9(13-12-5)7-4-6-2-3-8(7)11-6/h6-8,11H,2-4H2,1H3/t6-,7-,8+/m1/s1
InChIKeyDCXSASGOFIVZCG-PRJMDXOYSA-N
XLogP0.99
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2,4-oxadiazole (CID 100962650) is 5-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2,4-oxadiazole is Cc1noc([C@@H]2C[C@H]3CC[C@@H]2N3)n1.
What is the InChIKey of 5-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is DCXSASGOFIVZCG-PRJMDXOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-5-10-9(13-12-5)7-4-6-2-3-8(7)11-6/h6-8,11H,2-4H2,1H3/t6-,7-,8+/m1/s1.
What are the key properties of 5-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2,4-oxadiazole?
5-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 179.22 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 100962650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).