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

C13H12F2N2O4 — CID 22343225

IUPAC3-[3-[3-(difluoromethoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2cccc(COC(F)F)c2)no1
InChIInChI=1S/C13H12F2N2O4/c14-13(15)20-7-8-2-1-3-9(6-8)12-16-10(21-17-12)4-5-11(18)19/h1-3,6,13H,4-5,7H2,(H,18,19)
InChIKeyROECJKRHOYNEFZ-UHFFFAOYSA-N
MW298.24 g/mol
LogP2.49
Rot. Bonds7

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

3-[3-[3-(difluoromethoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid (PubChem CID 22343225) has the molecular formula C13H12F2N2O4 and a molecular weight of 298.24 g/mol. Its IUPAC name is 3-[3-[3-(difluoromethoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-(difluoromethoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
PubChem CID22343225
Molecular FormulaC13H12F2N2O4
Molecular Weight298.24 g/mol
Exact Mass298.08
IUPAC Name3-[3-[3-(difluoromethoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2cccc(COC(F)F)c2)no1
InChIInChI=1S/C13H12F2N2O4/c14-13(15)20-7-8-2-1-3-9(6-8)12-16-10(21-17-12)4-5-11(18)19/h1-3,6,13H,4-5,7H2,(H,18,19)
InChIKeyROECJKRHOYNEFZ-UHFFFAOYSA-N
XLogP2.49
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 97057682
3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 102054948
3-[3-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 155109541
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 3159643
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 16779155
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 28806185
methyl 3-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 22343201
N-[[3-(propan-2-yloxymethyl)phenyl]methyl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 55748204
3-[3-(1-methylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 3273122
benzyl (3S)-4-amino-4-oxo-3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]butanoate
CID 10717101
1-(3-phenylmethoxyazetidin-1-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 70707923
3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropanamide
CID 100754453

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(difluoromethoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-[3-(difluoromethoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid (CID 22343225) is 3-[3-[3-(difluoromethoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-[3-(difluoromethoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-[3-(difluoromethoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid is O=C(O)CCc1nc(-c2cccc(COC(F)F)c2)no1.
What is the InChIKey of 3-[3-[3-(difluoromethoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid?
The InChIKey is ROECJKRHOYNEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O4/c14-13(15)20-7-8-2-1-3-9(6-8)12-16-10(21-17-12)4-5-11(18)19/h1-3,6,13H,4-5,7H2,(H,18,19).
What are the key properties of 3-[3-[3-(difluoromethoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid?
3-[3-[3-(difluoromethoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid has a molecular weight of 298.24 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(difluoromethoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid is sourced from PubChem (CID 22343225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).