ethyl 5-(azetidin-3-yl)-1,2,4-oxadiazole-3-carboxylate

C8H11N3O3 — CID 112631588

IUPACethyl 5-(azetidin-3-yl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2CNC2)n1
InChIInChI=1S/C8H11N3O3/c1-2-13-8(12)6-10-7(14-11-6)5-3-9-4-5/h5,9H,2-4H2,1H3
InChIKeyTWGNBSRUXVUNTJ-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.07
Rot. Bonds3

About ethyl 5-(azetidin-3-yl)-1,2,4-oxadiazole-3-carboxylate

ethyl 5-(azetidin-3-yl)-1,2,4-oxadiazole-3-carboxylate (PubChem CID 112631588) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is ethyl 5-(azetidin-3-yl)-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(azetidin-3-yl)-1,2,4-oxadiazole-3-carboxylate
PubChem CID112631588
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Nameethyl 5-(azetidin-3-yl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2CNC2)n1
InChIInChI=1S/C8H11N3O3/c1-2-13-8(12)6-10-7(14-11-6)5-3-9-4-5/h5,9H,2-4H2,1H3
InChIKeyTWGNBSRUXVUNTJ-UHFFFAOYSA-N
XLogP-0.07
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(azetidin-3-yl)-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-(azetidin-3-yl)-1,2,4-oxadiazole-3-carboxylate (CID 112631588) is ethyl 5-(azetidin-3-yl)-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(azetidin-3-yl)-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(azetidin-3-yl)-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(C2CNC2)n1.
What is the InChIKey of ethyl 5-(azetidin-3-yl)-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is TWGNBSRUXVUNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-2-13-8(12)6-10-7(14-11-6)5-3-9-4-5/h5,9H,2-4H2,1H3.
What are the key properties of ethyl 5-(azetidin-3-yl)-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-(azetidin-3-yl)-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 197.19 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(azetidin-3-yl)-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 112631588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).