ethyl 1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate

C13H20N2O3 — CID 79472487

IUPACethyl 1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(CC(C)C)no2)CCC1
InChIInChI=1S/C13H20N2O3/c1-4-17-12(16)13(6-5-7-13)11-14-10(15-18-11)8-9(2)3/h9H,4-8H2,1-3H3
InChIKeyZTPBHABIYJKRPE-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.25
Rot. Bonds5

About ethyl 1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate

ethyl 1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate (PubChem CID 79472487) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate
PubChem CID79472487
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nameethyl 1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(CC(C)C)no2)CCC1
InChIInChI=1S/C13H20N2O3/c1-4-17-12(16)13(6-5-7-13)11-14-10(15-18-11)8-9(2)3/h9H,4-8H2,1-3H3
InChIKeyZTPBHABIYJKRPE-UHFFFAOYSA-N
XLogP2.25
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate (CID 79472487) is ethyl 1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate is CCOC(=O)C1(c2nc(CC(C)C)no2)CCC1.
What is the InChIKey of ethyl 1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate?
The InChIKey is ZTPBHABIYJKRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-17-12(16)13(6-5-7-13)11-14-10(15-18-11)8-9(2)3/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate?
ethyl 1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate is sourced from PubChem (CID 79472487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).