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

C13H13FN2O3 — CID 79418861

IUPAC2-[(4-fluorophenyl)methyl]-3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoic acid
SMILESCc1nonc1CC(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H13FN2O3/c1-8-12(16-19-15-8)7-10(13(17)18)6-9-2-4-11(14)5-3-9/h2-5,10H,6-7H2,1H3,(H,17,18)
InChIKeyFQLMNGBVQFABOU-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.00
Rot. Bonds5

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

2-[(4-fluorophenyl)methyl]-3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoic acid (PubChem CID 79418861) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoic acid
PubChem CID79418861
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name2-[(4-fluorophenyl)methyl]-3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoic acid
SMILESCc1nonc1CC(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H13FN2O3/c1-8-12(16-19-15-8)7-10(13(17)18)6-9-2-4-11(14)5-3-9/h2-5,10H,6-7H2,1H3,(H,17,18)
InChIKeyFQLMNGBVQFABOU-UHFFFAOYSA-N
XLogP2.00
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorophenyl)methyl]-3-(4-iodophenyl)propanoic acid
CID 65477236
2-[(4-fluorophenyl)methyl]-3-hydroxypropanoic acid
CID 54270409
2-[(4-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)propanoic acid
CID 79419262
ethyl (2S)-2-[(4-fluorophenyl)methyl]butanoate
CID 155002155
2-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793915
2-[(4-fluorophenyl)methyl]-4-hydroxybutanoic acid
CID 79418299
2-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 114930793
2-[(4-fluorophenyl)methyl]propanedioic acid
CID 15120643
2-[(4-chloro-3-fluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 107882988
2-[(4-fluorophenyl)methyl]-5-hydroxy-5-methylhexanoic acid
CID 79419187
(2S,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;(2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid
CID 161210604
3-(4-methyl-1,2,5-oxadiazol-3-yl)-2-(2-methylphenyl)propanoic acid
CID 79442429

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoic acid?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoic acid (CID 79418861) is 2-[(4-fluorophenyl)methyl]-3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoic acid is Cc1nonc1CC(Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoic acid?
The InChIKey is FQLMNGBVQFABOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-8-12(16-19-15-8)7-10(13(17)18)6-9-2-4-11(14)5-3-9/h2-5,10H,6-7H2,1H3,(H,17,18).
What are the key properties of 2-[(4-fluorophenyl)methyl]-3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoic acid?
2-[(4-fluorophenyl)methyl]-3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoic acid has a molecular weight of 264.26 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoic acid is sourced from PubChem (CID 79418861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).