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

C12H15F3N2O3 — CID 79953262

IUPACethyl 1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(CCC(F)(F)F)no2)CCC1
InChIInChI=1S/C12H15F3N2O3/c1-2-19-10(18)11(5-3-6-11)9-16-8(17-20-9)4-7-12(13,14)15/h2-7H2,1H3
InChIKeyALPZYWWOLNSVGH-UHFFFAOYSA-N
MW292.26 g/mol
LogP2.55
Rot. Bonds5

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

ethyl 1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate (PubChem CID 79953262) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is ethyl 1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate
PubChem CID79953262
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Nameethyl 1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(CCC(F)(F)F)no2)CCC1
InChIInChI=1S/C12H15F3N2O3/c1-2-19-10(18)11(5-3-6-11)9-16-8(17-20-9)4-7-12(13,14)15/h2-7H2,1H3
InChIKeyALPZYWWOLNSVGH-UHFFFAOYSA-N
XLogP2.55
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate
CID 79472487
ethyl 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79472255
ethyl 1-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79472476
ethyl 1-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)cyclobutane-1-carboxylate
CID 116808530
ethyl 1-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)cyclobutane-1-carboxylate
CID 79480407
ethyl 1-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate
CID 79617110
ethyl 1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79480061
methyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79734287
ethyl 1-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 116704720
ethyl 1-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79472575
ethyl 1-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carboxylate
CID 79471951
ethyl 1-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 116743986

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate (CID 79953262) is ethyl 1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate is CCOC(=O)C1(c2nc(CCC(F)(F)F)no2)CCC1.
What is the InChIKey of ethyl 1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate?
The InChIKey is ALPZYWWOLNSVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-2-19-10(18)11(5-3-6-11)9-16-8(17-20-9)4-7-12(13,14)15/h2-7H2,1H3.
What are the key properties of ethyl 1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate?
ethyl 1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate has a molecular weight of 292.26 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate is sourced from PubChem (CID 79953262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).