5-(aminomethyl)-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid

C7H7F3N2O5 — CID 24839854

IUPAC5-(aminomethyl)-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNCc1cc(C(=O)O)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C5H6N2O3.C2HF3O2/c6-2-3-1-4(5(8)9)7-10-3;3-2(4,5)1(6)7/h1H,2,6H2,(H,8,9);(H,6,7)
InChIKeyRSXFEXRJOBRLRR-UHFFFAOYSA-N
MW256.14 g/mol
LogP0.46
Rot. Bonds2

About 5-(aminomethyl)-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid

5-(aminomethyl)-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 24839854) has the molecular formula C7H7F3N2O5 and a molecular weight of 256.14 g/mol. Its IUPAC name is 5-(aminomethyl)-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(aminomethyl)-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID24839854
Molecular FormulaC7H7F3N2O5
Molecular Weight256.14 g/mol
Exact Mass256.03
IUPAC Name5-(aminomethyl)-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNCc1cc(C(=O)O)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C5H6N2O3.C2HF3O2/c6-2-3-1-4(5(8)9)7-10-3;3-2(4,5)1(6)7/h1H,2,6H2,(H,8,9);(H,6,7)
InChIKeyRSXFEXRJOBRLRR-UHFFFAOYSA-N
XLogP0.46
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-Methyl-5-isoxazolecarboxylic acid
CID 76947
5-((Dimethylamino)methyl)-1,2-oxazole-3-carboxylic acid hydrochloride
CID 71757866
5-(Difluoromethyl)-1,2-oxazole-3-carboxylic acid
CID 84651491
5-(Fluoromethyl)-1,2-oxazole-3-carboxylic acid
CID 10374574
5-(Trifluoromethyl)-3-isoxazolecarboxylic acid
CID 19991628
Ethyl 5-(aminomethyl)-1,2-oxazole-3-carboxylate hydrochloride
CID 66895506
5-(Aminomethyl)-1,2-oxazole-3-carboxylic acid hydrochloride
CID 47002883
5-(1,1-Difluoroethyl)-1,2-oxazole-3-carboxylic acid
CID 83854866
Methyl 5-(aminomethyl)-1,2-oxazole-3-carboxylate hydrochloride
CID 138040212
5-(2-Aminoethyl)-1,2-oxazole-3-carboxylic acid hydrochloride
CID 165944565
[5-(Aminomethyl)-1,2-oxazol-3-yl]methanol hydrochloride
CID 170914760
Ethyl 5-(aminomethyl)isoxazole-3-carboxylate
CID 10850588

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(aminomethyl)-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 24839854) is 5-(aminomethyl)-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(aminomethyl)-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(aminomethyl)-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid is NCc1cc(C(=O)O)no1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(aminomethyl)-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RSXFEXRJOBRLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O3.C2HF3O2/c6-2-3-1-4(5(8)9)7-10-3;3-2(4,5)1(6)7/h1H,2,6H2,(H,8,9);(H,6,7).
What are the key properties of 5-(aminomethyl)-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid?
5-(aminomethyl)-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 256.14 g/mol, XLogP of 0.46, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24839854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).