2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

C11H13F3N2O4 — CID 79795307

IUPAC2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCc1noc(C)c1CC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H13F3N2O4/c1-5-7(6(2)20-16-5)4-8(17)15-10(3,9(18)19)11(12,13)14/h4H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyXABYJHJMKTVVHF-UHFFFAOYSA-N
MW294.23 g/mol
LogP1.36
Rot. Bonds4

About 2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79795307) has the molecular formula C11H13F3N2O4 and a molecular weight of 294.23 g/mol. Its IUPAC name is 2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79795307
Molecular FormulaC11H13F3N2O4
Molecular Weight294.23 g/mol
Exact Mass294.08
IUPAC Name2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCc1noc(C)c1CC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H13F3N2O4/c1-5-7(6(2)20-16-5)4-8(17)15-10(3,9(18)19)11(12,13)14/h4H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyXABYJHJMKTVVHF-UHFFFAOYSA-N
XLogP1.36
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79795307) is 2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is Cc1noc(C)c1CC(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is XABYJHJMKTVVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4/c1-5-7(6(2)20-16-5)4-8(17)15-10(3,9(18)19)11(12,13)14/h4H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 294.23 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79795307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).