methyl 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate

C11H14F2N2O4 — CID 103146503

IUPACmethyl 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2nc(CCOCC(F)F)no2)CC1
InChIInChI=1S/C11H14F2N2O4/c1-17-10(16)11(3-4-11)9-14-8(15-19-9)2-5-18-6-7(12)13/h7H,2-6H2,1H3
InChIKeyXFLTUPSPJNRFLE-UHFFFAOYSA-N
MW276.24 g/mol
LogP1.10
Rot. Bonds7

About methyl 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate

methyl 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate (PubChem CID 103146503) has the molecular formula C11H14F2N2O4 and a molecular weight of 276.24 g/mol. Its IUPAC name is methyl 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
PubChem CID103146503
Molecular FormulaC11H14F2N2O4
Molecular Weight276.24 g/mol
Exact Mass276.09
IUPAC Namemethyl 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2nc(CCOCC(F)F)no2)CC1
InChIInChI=1S/C11H14F2N2O4/c1-17-10(16)11(3-4-11)9-14-8(15-19-9)2-5-18-6-7(12)13/h7H,2-6H2,1H3
InChIKeyXFLTUPSPJNRFLE-UHFFFAOYSA-N
XLogP1.10
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate (CID 103146503) is methyl 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate is COC(=O)C1(c2nc(CCOCC(F)F)no2)CC1.
What is the InChIKey of methyl 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The InChIKey is XFLTUPSPJNRFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O4/c1-17-10(16)11(3-4-11)9-14-8(15-19-9)2-5-18-6-7(12)13/h7H,2-6H2,1H3.
What are the key properties of methyl 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
methyl 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate has a molecular weight of 276.24 g/mol, XLogP of 1.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 103146503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).