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

C12H19N3O2 — CID 80540138

IUPAC3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCC(CCN)c1nc(C2CC3CCC2O3)no1
InChIInChI=1S/C12H19N3O2/c1-7(4-5-13)12-14-11(15-17-12)9-6-8-2-3-10(9)16-8/h7-10H,2-6,13H2,1H3
InChIKeyMWIUEYNJUKVDAV-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.56
Rot. Bonds4

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

3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 80540138) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID80540138
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCC(CCN)c1nc(C2CC3CCC2O3)no1
InChIInChI=1S/C12H19N3O2/c1-7(4-5-13)12-14-11(15-17-12)9-6-8-2-3-10(9)16-8/h7-10H,2-6,13H2,1H3
InChIKeyMWIUEYNJUKVDAV-UHFFFAOYSA-N
XLogP1.56
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of 3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 80540138) is 3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for 3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for 3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CC(CCN)c1nc(C2CC3CCC2O3)no1.
What is the InChIKey of 3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is MWIUEYNJUKVDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-7(4-5-13)12-14-11(15-17-12)9-6-8-2-3-10(9)16-8/h7-10H,2-6,13H2,1H3.
What are the key properties of 3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 237.30 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 80540138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).