2-(methylaminomethyl)-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

C8H9F3N2O5 — CID 175774778

IUPAC2-(methylaminomethyl)-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCNCc1nc(C(=O)O)co1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H8N2O3.C2HF3O2/c1-7-2-5-8-4(3-11-5)6(9)10;3-2(4,5)1(6)7/h3,7H,2H2,1H3,(H,9,10);(H,6,7)
InChIKeyKMKLWVFJFMGIKT-UHFFFAOYSA-N
MW270.16 g/mol
LogP0.73
Rot. Bonds3

About 2-(methylaminomethyl)-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

2-(methylaminomethyl)-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 175774778) has the molecular formula C8H9F3N2O5 and a molecular weight of 270.16 g/mol. Its IUPAC name is 2-(methylaminomethyl)-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(methylaminomethyl)-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID175774778
Molecular FormulaC8H9F3N2O5
Molecular Weight270.16 g/mol
Exact Mass270.05
IUPAC Name2-(methylaminomethyl)-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCNCc1nc(C(=O)O)co1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H8N2O3.C2HF3O2/c1-7-2-5-8-4(3-11-5)6(9)10;3-2(4,5)1(6)7/h3,7H,2H2,1H3,(H,9,10);(H,6,7)
InChIKeyKMKLWVFJFMGIKT-UHFFFAOYSA-N
XLogP0.73
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.16
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(methylaminomethyl)-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(methylaminomethyl)-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 175774778) is 2-(methylaminomethyl)-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(methylaminomethyl)-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(methylaminomethyl)-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is CNCc1nc(C(=O)O)co1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(methylaminomethyl)-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KMKLWVFJFMGIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3.C2HF3O2/c1-7-2-5-8-4(3-11-5)6(9)10;3-2(4,5)1(6)7/h3,7H,2H2,1H3,(H,9,10);(H,6,7).
What are the key properties of 2-(methylaminomethyl)-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
2-(methylaminomethyl)-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 270.16 g/mol, XLogP of 0.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylaminomethyl)-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175774778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).