ethyl 5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate

C15H12F2N2O5 — CID 167809603

IUPACethyl 5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2(c3ccc4c(c3)OC(F)(F)O4)CC2)n1
InChIInChI=1S/C15H12F2N2O5/c1-2-21-12(20)11-18-13(24-19-11)14(5-6-14)8-3-4-9-10(7-8)23-15(16,17)22-9/h3-4,7H,2,5-6H2,1H3
InChIKeyXWODWSRWLBIOKZ-UHFFFAOYSA-N
MW338.27 g/mol
LogP2.65
Rot. Bonds4

About ethyl 5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate

ethyl 5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate (PubChem CID 167809603) has the molecular formula C15H12F2N2O5 and a molecular weight of 338.27 g/mol. Its IUPAC name is ethyl 5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate
PubChem CID167809603
Molecular FormulaC15H12F2N2O5
Molecular Weight338.27 g/mol
Exact Mass338.07
IUPAC Nameethyl 5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2(c3ccc4c(c3)OC(F)(F)O4)CC2)n1
InChIInChI=1S/C15H12F2N2O5/c1-2-21-12(20)11-18-13(24-19-11)14(5-6-14)8-3-4-9-10(7-8)23-15(16,17)22-9/h3-4,7H,2,5-6H2,1H3
InChIKeyXWODWSRWLBIOKZ-UHFFFAOYSA-N
XLogP2.65
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[1-(aminomethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate
CID 112631594
ethyl 5-(1,2-dimethylcyclopropyl)-1,2,4-oxadiazole-3-carboxylate
CID 165485295
ethyl 5-[4-(aminomethyl)oxan-4-yl]-1,2,4-oxadiazole-3-carboxylate
CID 112631526
ethyl 5-[1-(aminomethyl)-4-methylcyclohexyl]-1,2,4-oxadiazole-3-carboxylate
CID 112631754
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-iodoethanone
CID 88899532
ethyl 5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63382989
ethyl 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171866836
[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]methanol
CID 116989014
N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59165796
N-(6-chloro-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 87555366
ethyl 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]ethyl]benzoate
CID 121433253
ethyl 5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole-3-carboxylate
CID 63379362

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate (CID 167809603) is ethyl 5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(C2(c3ccc4c(c3)OC(F)(F)O4)CC2)n1.
What is the InChIKey of ethyl 5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is XWODWSRWLBIOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O5/c1-2-21-12(20)11-18-13(24-19-11)14(5-6-14)8-3-4-9-10(7-8)23-15(16,17)22-9/h3-4,7H,2,5-6H2,1H3.
What are the key properties of ethyl 5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 338.27 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 167809603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).