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

C8H7F3N2O4 — CID 110834982

IUPAC2-[methyl-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1conc1C(F)(F)F
InChIInChI=1S/C8H7F3N2O4/c1-13(2-5(14)15)7(16)4-3-17-12-6(4)8(9,10)11/h3H,2H2,1H3,(H,14,15)
InChIKeyJAHCRGNMDNJTQK-UHFFFAOYSA-N
MW252.15 g/mol
LogP0.85
Rot. Bonds3

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

2-[methyl-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]acetic acid (PubChem CID 110834982) has the molecular formula C8H7F3N2O4 and a molecular weight of 252.15 g/mol. Its IUPAC name is 2-[methyl-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]acetic acid
PubChem CID110834982
Molecular FormulaC8H7F3N2O4
Molecular Weight252.15 g/mol
Exact Mass252.04
IUPAC Name2-[methyl-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1conc1C(F)(F)F
InChIInChI=1S/C8H7F3N2O4/c1-13(2-5(14)15)7(16)4-3-17-12-6(4)8(9,10)11/h3H,2H2,1H3,(H,14,15)
InChIKeyJAHCRGNMDNJTQK-UHFFFAOYSA-N
XLogP0.85
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]acetic acid
CID 110834984
2-[methyl(1,2-oxazole-4-carbonyl)amino]acetic acid
CID 83617811
3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxylic acid
CID 154984070
2-[methyl-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]acetic acid
CID 99697580
2-[methyl-(5-methylfuran-3-carbonyl)amino]acetic acid
CID 114818756
2-[(2-fluoro-4,5-dimethoxybenzoyl)-methylamino]acetic acid
CID 119346216
2-[methyl-(6-oxopyran-3-carbonyl)amino]acetic acid
CID 24701632
2-[methyl-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]amino]acetic acid
CID 62879277
2-[(4-fluoro-2-hydroxybenzoyl)-methylamino]acetic acid
CID 107013339
2-[(3-fluoro-2-methylbenzoyl)-methylamino]acetic acid
CID 122107124
2-methyl-3-[methyl-[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 120524125
2-[methyl-[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetic acid
CID 119346109

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]acetic acid (CID 110834982) is 2-[methyl-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]acetic acid is CN(CC(=O)O)C(=O)c1conc1C(F)(F)F.
What is the InChIKey of 2-[methyl-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]acetic acid?
The InChIKey is JAHCRGNMDNJTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O4/c1-13(2-5(14)15)7(16)4-3-17-12-6(4)8(9,10)11/h3H,2H2,1H3,(H,14,15).
What are the key properties of 2-[methyl-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]acetic acid?
2-[methyl-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]acetic acid has a molecular weight of 252.15 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 110834982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).