ethyl 4-methyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate

C14H22N2O4 — CID 79475005

IUPACethyl 4-methyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate
SMILESCCOC(=O)C(CC(C)C)c1nc(C2CCOC2)no1
InChIInChI=1S/C14H22N2O4/c1-4-19-14(17)11(7-9(2)3)13-15-12(16-20-13)10-5-6-18-8-10/h9-11H,4-8H2,1-3H3
InChIKeyMZDOJKPYTVKYRS-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.27
Rot. Bonds6

About ethyl 4-methyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate

ethyl 4-methyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate (PubChem CID 79475005) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl 4-methyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate
PubChem CID79475005
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Nameethyl 4-methyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate
SMILESCCOC(=O)C(CC(C)C)c1nc(C2CCOC2)no1
InChIInChI=1S/C14H22N2O4/c1-4-19-14(17)11(7-9(2)3)13-15-12(16-20-13)10-5-6-18-8-10/h9-11H,4-8H2,1-3H3
InChIKeyMZDOJKPYTVKYRS-UHFFFAOYSA-N
XLogP2.27
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-methyl-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pentanoate
CID 79482082
ethyl 2-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-4-methylpentanoate
CID 79481205
ethyl 2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoate
CID 79474608
N-ethyl-1-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 65329027
3-methyl-1-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 65329040
2-methoxy-1-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 81085041
ethyl 4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate
CID 79475320
ethyl 4-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate
CID 79475476
ethyl 3-methyl-2-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 79481673
4-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-2-amine
CID 65329235
2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-3-amine
CID 65329237
ethyl 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butanoate
CID 80620640

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate?
The IUPAC name of ethyl 4-methyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate (CID 79475005) is ethyl 4-methyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate.
What is the SMILES notation for ethyl 4-methyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate?
The canonical SMILES for ethyl 4-methyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate is CCOC(=O)C(CC(C)C)c1nc(C2CCOC2)no1.
What is the InChIKey of ethyl 4-methyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate?
The InChIKey is MZDOJKPYTVKYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-4-19-14(17)11(7-9(2)3)13-15-12(16-20-13)10-5-6-18-8-10/h9-11H,4-8H2,1-3H3.
What are the key properties of ethyl 4-methyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate?
ethyl 4-methyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate has a molecular weight of 282.34 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate is sourced from PubChem (CID 79475005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).