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

C12H20N2O4 — CID 116704739

IUPACethyl 2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)c1nc(C(CC)OC)no1
InChIInChI=1S/C12H20N2O4/c1-5-8(12(15)17-7-3)11-13-10(14-18-11)9(6-2)16-4/h8-9H,5-7H2,1-4H3
InChIKeyATGSFDKSHOJQRW-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.22
Rot. Bonds7

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

ethyl 2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 116704739) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl 2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]butanoate
PubChem CID116704739
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Nameethyl 2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)c1nc(C(CC)OC)no1
InChIInChI=1S/C12H20N2O4/c1-5-8(12(15)17-7-3)11-13-10(14-18-11)9(6-2)16-4/h8-9H,5-7H2,1-4H3
InChIKeyATGSFDKSHOJQRW-UHFFFAOYSA-N
XLogP2.22
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 116632875
ethyl 2-(3-propyl-1,2,4-oxadiazol-5-yl)butanoate
CID 79020202
ethyl 2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]butanoate
CID 79475173
1-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 116701835
ethyl 2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 116704706
ethyl 2-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 107917955
ethyl 2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoate
CID 79474608
3-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 116733060
5-[1-(azetidin-3-yl)ethyl]-3-(1-methoxypropyl)-1,2,4-oxadiazole
CID 116701872
ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]butanoate
CID 79474595
3-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 116733062
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 2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]butanoate?
The IUPAC name of ethyl 2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]butanoate (CID 116704739) is ethyl 2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]butanoate.
What is the SMILES notation for ethyl 2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]butanoate?
The canonical SMILES for ethyl 2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]butanoate is CCOC(=O)C(CC)c1nc(C(CC)OC)no1.
What is the InChIKey of ethyl 2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]butanoate?
The InChIKey is ATGSFDKSHOJQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-5-8(12(15)17-7-3)11-13-10(14-18-11)9(6-2)16-4/h8-9H,5-7H2,1-4H3.
What are the key properties of ethyl 2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]butanoate?
ethyl 2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]butanoate has a molecular weight of 256.30 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]butanoate is sourced from PubChem (CID 116704739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).