2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]butanoic acid

C9H9F3N2O4 — CID 110834985

IUPAC2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)c1conc1C(F)(F)F)C(=O)O
InChIInChI=1S/C9H9F3N2O4/c1-2-5(8(16)17)13-7(15)4-3-18-14-6(4)9(10,11)12/h3,5H,2H2,1H3,(H,13,15)(H,16,17)
InChIKeyWJERHHNLNCXBCS-UHFFFAOYSA-N
MW266.17 g/mol
LogP1.29
Rot. Bonds4

About 2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]butanoic acid

2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]butanoic acid (PubChem CID 110834985) has the molecular formula C9H9F3N2O4 and a molecular weight of 266.17 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]butanoic acid
PubChem CID110834985
Molecular FormulaC9H9F3N2O4
Molecular Weight266.17 g/mol
Exact Mass266.05
IUPAC Name2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)c1conc1C(F)(F)F)C(=O)O
InChIInChI=1S/C9H9F3N2O4/c1-2-5(8(16)17)13-7(15)4-3-18-14-6(4)9(10,11)12/h3,5H,2H2,1H3,(H,13,15)(H,16,17)
InChIKeyWJERHHNLNCXBCS-UHFFFAOYSA-N
XLogP1.29
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.17
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]butanoic acid?
The IUPAC name of 2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]butanoic acid (CID 110834985) is 2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]butanoic acid is CCC(NC(=O)c1conc1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]butanoic acid?
The InChIKey is WJERHHNLNCXBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O4/c1-2-5(8(16)17)13-7(15)4-3-18-14-6(4)9(10,11)12/h3,5H,2H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]butanoic acid?
2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]butanoic acid has a molecular weight of 266.17 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 110834985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).