ethyl 2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoate

C13H20N2O4 — CID 79474608

IUPACethyl 2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)c1nc(C2CCCOC2)no1
InChIInChI=1S/C13H20N2O4/c1-3-10(13(16)18-4-2)12-14-11(15-19-12)9-6-5-7-17-8-9/h9-10H,3-8H2,1-2H3
InChIKeyVJEVRSNFXZIVOO-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.02
Rot. Bonds5

About ethyl 2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoate

ethyl 2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 79474608) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl 2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoate
PubChem CID79474608
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Nameethyl 2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)c1nc(C2CCCOC2)no1
InChIInChI=1S/C13H20N2O4/c1-3-10(13(16)18-4-2)12-14-11(15-19-12)9-6-5-7-17-8-9/h9-10H,3-8H2,1-2H3
InChIKeyVJEVRSNFXZIVOO-UHFFFAOYSA-N
XLogP2.02
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoate?
The IUPAC name of ethyl 2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoate (CID 79474608) is ethyl 2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoate.
What is the SMILES notation for ethyl 2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoate?
The canonical SMILES for ethyl 2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoate is CCOC(=O)C(CC)c1nc(C2CCCOC2)no1.
What is the InChIKey of ethyl 2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoate?
The InChIKey is VJEVRSNFXZIVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-3-10(13(16)18-4-2)12-14-11(15-19-12)9-6-5-7-17-8-9/h9-10H,3-8H2,1-2H3.
What are the key properties of ethyl 2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoate?
ethyl 2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoate has a molecular weight of 268.31 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoate is sourced from PubChem (CID 79474608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).