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

C15H17FN2O3 — CID 62934630

IUPAC4-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nnc(Cc2ccc(F)cc2)o1
InChIInChI=1S/C15H17FN2O3/c1-15(2,9-14(19)20)8-13-18-17-12(21-13)7-10-3-5-11(16)6-4-10/h3-6H,7-9H2,1-2H3,(H,19,20)
InChIKeyDPKIIMXOVNZABX-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.84
Rot. Bonds6

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

4-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid (PubChem CID 62934630) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is 4-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
PubChem CID62934630
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Name4-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nnc(Cc2ccc(F)cc2)o1
InChIInChI=1S/C15H17FN2O3/c1-15(2,9-14(19)20)8-13-18-17-12(21-13)7-10-3-5-11(16)6-4-10/h3-6H,7-9H2,1-2H3,(H,19,20)
InChIKeyDPKIIMXOVNZABX-UHFFFAOYSA-N
XLogP2.84
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid (CID 62934630) is 4-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid is CC(C)(CC(=O)O)Cc1nnc(Cc2ccc(F)cc2)o1.
What is the InChIKey of 4-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
The InChIKey is DPKIIMXOVNZABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-15(2,9-14(19)20)8-13-18-17-12(21-13)7-10-3-5-11(16)6-4-10/h3-6H,7-9H2,1-2H3,(H,19,20).
What are the key properties of 4-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
4-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid has a molecular weight of 292.31 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 62934630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).