3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-3-carbonylamino)propanoic acid

C8H7F3N2O4 — CID 79792053

IUPAC3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-3-carbonylamino)propanoic acid
SMILESCC(NC(=O)c1ccon1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H7F3N2O4/c1-7(6(15)16,8(9,10)11)12-5(14)4-2-3-17-13-4/h2-3H,1H3,(H,12,14)(H,15,16)
InChIKeyUYMCMYNAVZFEOY-UHFFFAOYSA-N
MW252.15 g/mol
LogP0.81
Rot. Bonds3

About 3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-3-carbonylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-3-carbonylamino)propanoic acid (PubChem CID 79792053) has the molecular formula C8H7F3N2O4 and a molecular weight of 252.15 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-3-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-3-carbonylamino)propanoic acid
PubChem CID79792053
Molecular FormulaC8H7F3N2O4
Molecular Weight252.15 g/mol
Exact Mass252.04
IUPAC Name3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-3-carbonylamino)propanoic acid
SMILESCC(NC(=O)c1ccon1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H7F3N2O4/c1-7(6(15)16,8(9,10)11)12-5(14)4-2-3-17-13-4/h2-3H,1H3,(H,12,14)(H,15,16)
InChIKeyUYMCMYNAVZFEOY-UHFFFAOYSA-N
XLogP0.81
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-3-carbonylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-3-carbonylamino)propanoic acid (CID 79792053) is 3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-3-carbonylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-3-carbonylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-3-carbonylamino)propanoic acid is CC(NC(=O)c1ccon1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-3-carbonylamino)propanoic acid?
The InChIKey is UYMCMYNAVZFEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O4/c1-7(6(15)16,8(9,10)11)12-5(14)4-2-3-17-13-4/h2-3H,1H3,(H,12,14)(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-3-carbonylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-3-carbonylamino)propanoic acid has a molecular weight of 252.15 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-3-carbonylamino)propanoic acid is sourced from PubChem (CID 79792053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).