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

C12H19N3O3 — CID 112631472

IUPACethyl 5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(CCC2CCNCC2)n1
InChIInChI=1S/C12H19N3O3/c1-2-17-12(16)11-14-10(18-15-11)4-3-9-5-7-13-8-6-9/h9,13H,2-8H2,1H3
InChIKeyZKOVDZHOXGLEAW-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.18
Rot. Bonds5

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

ethyl 5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole-3-carboxylate (PubChem CID 112631472) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole-3-carboxylate
PubChem CID112631472
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Nameethyl 5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(CCC2CCNCC2)n1
InChIInChI=1S/C12H19N3O3/c1-2-17-12(16)11-14-10(18-15-11)4-3-9-5-7-13-8-6-9/h9,13H,2-8H2,1H3
InChIKeyZKOVDZHOXGLEAW-UHFFFAOYSA-N
XLogP1.18
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole-3-carboxylate (CID 112631472) is ethyl 5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(CCC2CCNCC2)n1.
What is the InChIKey of ethyl 5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is ZKOVDZHOXGLEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-2-17-12(16)11-14-10(18-15-11)4-3-9-5-7-13-8-6-9/h9,13H,2-8H2,1H3.
What are the key properties of ethyl 5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 112631472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).