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

C9H14N2O3 — CID 123188261

IUPACethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)butanoate
SMILESCCOC(=O)CC(C)c1nnc(C)o1
InChIInChI=1S/C9H14N2O3/c1-4-13-8(12)5-6(2)9-11-10-7(3)14-9/h6H,4-5H2,1-3H3
InChIKeyVWTBUOODTMZWTF-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.43
Rot. Bonds4

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

ethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)butanoate (PubChem CID 123188261) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)butanoate
PubChem CID123188261
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Nameethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)butanoate
SMILESCCOC(=O)CC(C)c1nnc(C)o1
InChIInChI=1S/C9H14N2O3/c1-4-13-8(12)5-6(2)9-11-10-7(3)14-9/h6H,4-5H2,1-3H3
InChIKeyVWTBUOODTMZWTF-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)butanoate?
The IUPAC name of ethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)butanoate (CID 123188261) is ethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)butanoate.
What is the SMILES notation for ethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)butanoate?
The canonical SMILES for ethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)butanoate is CCOC(=O)CC(C)c1nnc(C)o1.
What is the InChIKey of ethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)butanoate?
The InChIKey is VWTBUOODTMZWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-4-13-8(12)5-6(2)9-11-10-7(3)14-9/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)butanoate?
ethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)butanoate has a molecular weight of 198.22 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)butanoate is sourced from PubChem (CID 123188261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).