3-[3-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]propanoic acid

C11H14F2N2O3 — CID 114215288

IUPAC3-[3-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(C2CCCC(F)(F)C2)no1
InChIInChI=1S/C11H14F2N2O3/c12-11(13)5-1-2-7(6-11)10-14-8(18-15-10)3-4-9(16)17/h7H,1-6H2,(H,16,17)
InChIKeyCXXJQZVPALVFSL-UHFFFAOYSA-N
MW260.24 g/mol
LogP2.38
Rot. Bonds4

About 3-[3-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]propanoic acid

3-[3-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]propanoic acid (PubChem CID 114215288) has the molecular formula C11H14F2N2O3 and a molecular weight of 260.24 g/mol. Its IUPAC name is 3-[3-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]propanoic acid
PubChem CID114215288
Molecular FormulaC11H14F2N2O3
Molecular Weight260.24 g/mol
Exact Mass260.10
IUPAC Name3-[3-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(C2CCCC(F)(F)C2)no1
InChIInChI=1S/C11H14F2N2O3/c12-11(13)5-1-2-7(6-11)10-14-8(18-15-10)3-4-9(16)17/h7H,1-6H2,(H,16,17)
InChIKeyCXXJQZVPALVFSL-UHFFFAOYSA-N
XLogP2.38
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 64982441
3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 65390508
4-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)butanoic acid
CID 65390511
1-[3-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 114216646
3-[3-(1-propan-2-ylpiperidin-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 115081859
3-[3-(3,3-difluorocyclopentyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 114215234
3-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 65406908
N-[2-[3-(3,3-difluorocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine
CID 114215246
3-[3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 65409407
5-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]pentanoic acid
CID 65332109
4-[3-(3,3-difluorocyclopentyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 114216662
4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65390677

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]propanoic acid (CID 114215288) is 3-[3-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]propanoic acid is O=C(O)CCc1nc(C2CCCC(F)(F)C2)no1.
What is the InChIKey of 3-[3-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The InChIKey is CXXJQZVPALVFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O3/c12-11(13)5-1-2-7(6-11)10-14-8(18-15-10)3-4-9(16)17/h7H,1-6H2,(H,16,17).
What are the key properties of 3-[3-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
3-[3-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]propanoic acid has a molecular weight of 260.24 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]propanoic acid is sourced from PubChem (CID 114215288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).