2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine

C12H19N3O2 — CID 79798498

IUPAC2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCC(C)(N)c1nc(C2CC3CCC2O3)no1
InChIInChI=1S/C12H19N3O2/c1-3-12(2,13)11-14-10(15-17-11)8-6-7-4-5-9(8)16-7/h7-9H,3-6,13H2,1-2H3
InChIKeyHQCTUXHQHRGNHE-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.69
Rot. Bonds3

About 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine

2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 79798498) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID79798498
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCC(C)(N)c1nc(C2CC3CCC2O3)no1
InChIInChI=1S/C12H19N3O2/c1-3-12(2,13)11-14-10(15-17-11)8-6-7-4-5-9(8)16-7/h7-9H,3-6,13H2,1-2H3
InChIKeyHQCTUXHQHRGNHE-UHFFFAOYSA-N
XLogP1.69
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine with MolForge

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Related Compounds

2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 80601727
3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540138
ethyl 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 79474682
2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 115384970
2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106525179
3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 79200548
5-(azetidin-3-ylmethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole
CID 64611878
2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 65420585
2-[4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine
CID 66372519
2-[3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79798084
2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79798500
5-(3-methylpiperidin-2-yl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole
CID 107070929

Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 79798498) is 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine is CCC(C)(N)c1nc(C2CC3CCC2O3)no1.
What is the InChIKey of 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is HQCTUXHQHRGNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-3-12(2,13)11-14-10(15-17-11)8-6-7-4-5-9(8)16-7/h7-9H,3-6,13H2,1-2H3.
What are the key properties of 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 237.30 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 79798498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).