methyl 2-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]propanoate

C10H12F2N2O3 — CID 177183362

IUPACmethyl 2-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCOC(=O)C(C)c1nc(C2CC(F)(F)C2)no1
InChIInChI=1S/C10H12F2N2O3/c1-5(9(15)16-2)8-13-7(14-17-8)6-3-10(11,12)4-6/h5-6H,3-4H2,1-2H3
InChIKeyFFPPGPJBXMIETC-UHFFFAOYSA-N
MW246.21 g/mol
LogP1.86
Rot. Bonds3

About methyl 2-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]propanoate

methyl 2-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 177183362) has the molecular formula C10H12F2N2O3 and a molecular weight of 246.21 g/mol. Its IUPAC name is methyl 2-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID177183362
Molecular FormulaC10H12F2N2O3
Molecular Weight246.21 g/mol
Exact Mass246.08
IUPAC Namemethyl 2-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCOC(=O)C(C)c1nc(C2CC(F)(F)C2)no1
InChIInChI=1S/C10H12F2N2O3/c1-5(9(15)16-2)8-13-7(14-17-8)6-3-10(11,12)4-6/h5-6H,3-4H2,1-2H3
InChIKeyFFPPGPJBXMIETC-UHFFFAOYSA-N
XLogP1.86
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,3-Difluorocyclobutyl)-5-propan-2-yl-1,2,4-oxadiazole
CID 89973820
5-Propan-2-yl-3-(1,3,3-trifluorocyclobutyl)-1,2,4-oxadiazole
CID 89973872
2-[3-(3,3-Difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 177183261
1,1,1-Trifluoro-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63742869
3-(3-Cyclobutyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one
CID 64985912
3-(3-Cyclobutyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluoropropan-2-one
CID 64985913
3-(3-Cyclobutyl-1,2,4-oxadiazol-5-yl)-1,1-difluoropropan-2-one
CID 64986069
3-(3-Butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one
CID 79411932
Ethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79471410
Ethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate
CID 79471938
Ethyl 2-methyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 79472767
Ethyl 2-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 79472780

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of methyl 2-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 177183362) is methyl 2-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for methyl 2-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for methyl 2-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]propanoate is COC(=O)C(C)c1nc(C2CC(F)(F)C2)no1.
What is the InChIKey of methyl 2-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is FFPPGPJBXMIETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O3/c1-5(9(15)16-2)8-13-7(14-17-8)6-3-10(11,12)4-6/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 2-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]propanoate?
methyl 2-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 246.21 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 177183362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).