methyl 3-(3-ethyl-1,2,4-oxadiazol-5-yl)butanoate

C9H14N2O3 — CID 162468885

IUPACmethyl 3-(3-ethyl-1,2,4-oxadiazol-5-yl)butanoate
SMILESCCc1noc(C(C)CC(=O)OC)n1
InChIInChI=1S/C9H14N2O3/c1-4-7-10-9(14-11-7)6(2)5-8(12)13-3/h6H,4-5H2,1-3H3
InChIKeyCESMNCNMKUZIBJ-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.30
Rot. Bonds4

About methyl 3-(3-ethyl-1,2,4-oxadiazol-5-yl)butanoate

methyl 3-(3-ethyl-1,2,4-oxadiazol-5-yl)butanoate (PubChem CID 162468885) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl 3-(3-ethyl-1,2,4-oxadiazol-5-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-(3-ethyl-1,2,4-oxadiazol-5-yl)butanoate
PubChem CID162468885
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Namemethyl 3-(3-ethyl-1,2,4-oxadiazol-5-yl)butanoate
SMILESCCc1noc(C(C)CC(=O)OC)n1
InChIInChI=1S/C9H14N2O3/c1-4-7-10-9(14-11-7)6(2)5-8(12)13-3/h6H,4-5H2,1-3H3
InChIKeyCESMNCNMKUZIBJ-UHFFFAOYSA-N
XLogP1.30
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-ethyl-1,2,4-oxadiazol-5-yl)butanoate?
The IUPAC name of methyl 3-(3-ethyl-1,2,4-oxadiazol-5-yl)butanoate (CID 162468885) is methyl 3-(3-ethyl-1,2,4-oxadiazol-5-yl)butanoate.
What is the SMILES notation for methyl 3-(3-ethyl-1,2,4-oxadiazol-5-yl)butanoate?
The canonical SMILES for methyl 3-(3-ethyl-1,2,4-oxadiazol-5-yl)butanoate is CCc1noc(C(C)CC(=O)OC)n1.
What is the InChIKey of methyl 3-(3-ethyl-1,2,4-oxadiazol-5-yl)butanoate?
The InChIKey is CESMNCNMKUZIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-4-7-10-9(14-11-7)6(2)5-8(12)13-3/h6H,4-5H2,1-3H3.
What are the key properties of methyl 3-(3-ethyl-1,2,4-oxadiazol-5-yl)butanoate?
methyl 3-(3-ethyl-1,2,4-oxadiazol-5-yl)butanoate has a molecular weight of 198.22 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-ethyl-1,2,4-oxadiazol-5-yl)butanoate is sourced from PubChem (CID 162468885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).