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

C13H20N2O3 — CID 107183018

IUPACethyl 5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2CCCCC2(C)C)n1
InChIInChI=1S/C13H20N2O3/c1-4-17-12(16)10-14-11(18-15-10)9-7-5-6-8-13(9,2)3/h9H,4-8H2,1-3H3
InChIKeyUFYOQAHRNNGQIV-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.93
Rot. Bonds3

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

ethyl 5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazole-3-carboxylate (PubChem CID 107183018) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazole-3-carboxylate
PubChem CID107183018
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nameethyl 5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2CCCCC2(C)C)n1
InChIInChI=1S/C13H20N2O3/c1-4-17-12(16)10-14-11(18-15-10)9-7-5-6-8-13(9,2)3/h9H,4-8H2,1-3H3
InChIKeyUFYOQAHRNNGQIV-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazole-3-carboxylate (CID 107183018) is ethyl 5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(C2CCCCC2(C)C)n1.
What is the InChIKey of ethyl 5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is UFYOQAHRNNGQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-17-12(16)10-14-11(18-15-10)9-7-5-6-8-13(9,2)3/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 107183018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).