3-[3-(dicyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one

C15H22N2O2 — CID 112743797

IUPAC3-[3-(dicyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
SMILESCC(=O)C(c1nc(C(C2CC2)C2CC2)no1)C(C)C
InChIInChI=1S/C15H22N2O2/c1-8(2)12(9(3)18)15-16-14(17-19-15)13(10-4-5-10)11-6-7-11/h8,10-13H,4-7H2,1-3H3
InChIKeyNGQVWWRLUOOTMR-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.30
Rot. Bonds6

About 3-[3-(dicyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one

3-[3-(dicyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one (PubChem CID 112743797) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-[3-(dicyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one.

Molecular Properties

Compound Name3-[3-(dicyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
PubChem CID112743797
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-[3-(dicyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
SMILESCC(=O)C(c1nc(C(C2CC2)C2CC2)no1)C(C)C
InChIInChI=1S/C15H22N2O2/c1-8(2)12(9(3)18)15-16-14(17-19-15)13(10-4-5-10)11-6-7-11/h8,10-13H,4-7H2,1-3H3
InChIKeyNGQVWWRLUOOTMR-UHFFFAOYSA-N
XLogP3.30
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 116732654
4-methyl-3-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 65402610
4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 63346626
4-methyl-3-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63345426
3-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 65390542
4-methyl-3-(3-propyl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 63344414
3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 116808735
4-methyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 55202198
4-methyl-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 63344584
4-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 79965293
3-[3-(1-methoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 116780435
ethyl 3-methyl-2-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 79481673

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dicyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
The IUPAC name of 3-[3-(dicyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one (CID 112743797) is 3-[3-(dicyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one.
What is the SMILES notation for 3-[3-(dicyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
The canonical SMILES for 3-[3-(dicyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one is CC(=O)C(c1nc(C(C2CC2)C2CC2)no1)C(C)C.
What is the InChIKey of 3-[3-(dicyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
The InChIKey is NGQVWWRLUOOTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-8(2)12(9(3)18)15-16-14(17-19-15)13(10-4-5-10)11-6-7-11/h8,10-13H,4-7H2,1-3H3.
What are the key properties of 3-[3-(dicyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
3-[3-(dicyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one has a molecular weight of 262.35 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dicyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one is sourced from PubChem (CID 112743797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).