ethyl 5-cyclooctyl-1,2,4-oxadiazole-3-carboxylate

C13H20N2O3 — CID 65020758

IUPACethyl 5-cyclooctyl-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2CCCCCCC2)n1
InChIInChI=1S/C13H20N2O3/c1-2-17-13(16)11-14-12(18-15-11)10-8-6-4-3-5-7-9-10/h10H,2-9H2,1H3
InChIKeyADGAOYZEMCQYKL-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.07
Rot. Bonds3

About ethyl 5-cyclooctyl-1,2,4-oxadiazole-3-carboxylate

ethyl 5-cyclooctyl-1,2,4-oxadiazole-3-carboxylate (PubChem CID 65020758) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 5-cyclooctyl-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclooctyl-1,2,4-oxadiazole-3-carboxylate
PubChem CID65020758
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nameethyl 5-cyclooctyl-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2CCCCCCC2)n1
InChIInChI=1S/C13H20N2O3/c1-2-17-13(16)11-14-12(18-15-11)10-8-6-4-3-5-7-9-10/h10H,2-9H2,1H3
InChIKeyADGAOYZEMCQYKL-UHFFFAOYSA-N
XLogP3.07
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-cyclopentyl-1,2,4-oxadiazole-3-carboxylate
CID 63379547
ethyl 5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazole-3-carboxylate
CID 107183018
ethyl 5-[(1R,2R)-2-methylcyclopropyl]-1,2,4-oxadiazole-3-carboxylate
CID 95380682
ethyl 5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole-3-carboxylate
CID 107002989
ethyl 5-(5-methyloxolan-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 81327711
ethyl 5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 107127602
ethyl 5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 115970564
ethyl 5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole-3-carboxylate
CID 86701411
ethyl 5-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazole-3-carboxylate
CID 63590004
ethyl 5-(cyclobutyloxymethyl)-1,2,4-oxadiazole-3-carboxylate
CID 165484898
ethyl 2-cyclopentyl-4-ethyl-1,3-oxazole-5-carboxylate
CID 104842750
ethyl 5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 112631467

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclooctyl-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-cyclooctyl-1,2,4-oxadiazole-3-carboxylate (CID 65020758) is ethyl 5-cyclooctyl-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-cyclooctyl-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-cyclooctyl-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(C2CCCCCCC2)n1.
What is the InChIKey of ethyl 5-cyclooctyl-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is ADGAOYZEMCQYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-2-17-13(16)11-14-12(18-15-11)10-8-6-4-3-5-7-9-10/h10H,2-9H2,1H3.
What are the key properties of ethyl 5-cyclooctyl-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-cyclooctyl-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclooctyl-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 65020758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).