3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-5-carbonylamino)propanoic acid

C8H7F3N2O4 — CID 115824386

IUPAC3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-5-carbonylamino)propanoic acid
SMILESCC(NC(=O)c1ccno1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H7F3N2O4/c1-7(6(15)16,8(9,10)11)13-5(14)4-2-3-12-17-4/h2-3H,1H3,(H,13,14)(H,15,16)
InChIKeyAXXGQQSBIKLIHK-UHFFFAOYSA-N
MW252.15 g/mol
LogP0.81
Rot. Bonds3

About 3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-5-carbonylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-5-carbonylamino)propanoic acid (PubChem CID 115824386) 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-5-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-5-carbonylamino)propanoic acid
PubChem CID115824386
Molecular FormulaC8H7F3N2O4
Molecular Weight252.15 g/mol
Exact Mass252.04
IUPAC Name3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-5-carbonylamino)propanoic acid
SMILESCC(NC(=O)c1ccno1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H7F3N2O4/c1-7(6(15)16,8(9,10)11)13-5(14)4-2-3-12-17-4/h2-3H,1H3,(H,13,14)(H,15,16)
InChIKeyAXXGQQSBIKLIHK-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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Related Compounds

N-(piperidin-4-ylmethyl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 2738871
6-Ethyl-2-(1,2-oxazole-5-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 118742216
N-(trifluoromethyl)-1,2-oxazole-5-carboxamide
CID 70653901
1-(1,2-Oxazole-5-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710140
3,3,3-Trifluoro-2-methyl-2-(1,2-oxazol-5-ylmethylamino)propanoic acid
CID 79789409
3,3,3-Trifluoro-2-methyl-2-[(4-methyl-1,2-oxazole-5-carbonyl)amino]propanoic acid
CID 79795993
3,3,3-Trifluoro-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanoic acid
CID 106419760
3,3,3-Trifluoro-2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid
CID 114186706
2-[1,2-Oxazole-5-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 115277855
N-(2,2,2-trifluoroethyl)-1,2-oxazole-5-carboxamide
CID 126997794
N-(2-fluoroethyl)-1,2-oxazole-5-carboxamide
CID 130660753
N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155865323

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-5-carbonylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-5-carbonylamino)propanoic acid (CID 115824386) is 3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-5-carbonylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-5-carbonylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-5-carbonylamino)propanoic acid is CC(NC(=O)c1ccno1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-5-carbonylamino)propanoic acid?
The InChIKey is AXXGQQSBIKLIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O4/c1-7(6(15)16,8(9,10)11)13-5(14)4-2-3-12-17-4/h2-3H,1H3,(H,13,14)(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-5-carbonylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-5-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-5-carbonylamino)propanoic acid is sourced from PubChem (CID 115824386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).