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

C11H17N3O3 — CID 112631496

IUPACethyl 5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(CCC2CCNC2)n1
InChIInChI=1S/C11H17N3O3/c1-2-16-11(15)10-13-9(17-14-10)4-3-8-5-6-12-7-8/h8,12H,2-7H2,1H3
InChIKeyDXCTVSXCWGIRJS-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.79
Rot. Bonds5

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

ethyl 5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole-3-carboxylate (PubChem CID 112631496) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole-3-carboxylate
PubChem CID112631496
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Nameethyl 5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(CCC2CCNC2)n1
InChIInChI=1S/C11H17N3O3/c1-2-16-11(15)10-13-9(17-14-10)4-3-8-5-6-12-7-8/h8,12H,2-7H2,1H3
InChIKeyDXCTVSXCWGIRJS-UHFFFAOYSA-N
XLogP0.79
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole-3-carboxylate
CID 112631472
ethyl 5-[2-(cyclopropylamino)ethyl]-1,2,4-oxadiazole-3-carboxylate
CID 112631568
ethyl 5-(2-methoxyethyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379498
1-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanone
CID 115077275
3-(3-methoxypentan-3-yl)-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole
CID 116741082
ethyl 5-(cyclobutyloxymethyl)-1,2,4-oxadiazole-3-carboxylate
CID 165484898
ethyl 5-(2-cyanoethyl)-1,2,4-oxadiazole-3-carboxylate
CID 106526587
3-(3-ethyl-2-pyridinyl)-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole
CID 82737296
3-(2-methoxypropyl)-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole
CID 113391100
ethyl 5-(2-phenoxyethyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379365
5-(2-piperidin-3-ylethyl)-1,2,4-oxadiazol-3-amine
CID 65419210
3-[cyclohexyl(methoxy)methyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole
CID 116743400

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole-3-carboxylate (CID 112631496) is ethyl 5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(CCC2CCNC2)n1.
What is the InChIKey of ethyl 5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is DXCTVSXCWGIRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-2-16-11(15)10-13-9(17-14-10)4-3-8-5-6-12-7-8/h8,12H,2-7H2,1H3.
What are the key properties of ethyl 5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 112631496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).