5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid

C10H13F3N2O3 — CID 55010921

IUPAC5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
SMILESCC(C)N(Cc1cc(C(=O)O)no1)CC(F)(F)F
InChIInChI=1S/C10H13F3N2O3/c1-6(2)15(5-10(11,12)13)4-7-3-8(9(16)17)14-18-7/h3,6H,4-5H2,1-2H3,(H,16,17)
InChIKeyWGLIBQONMQOARV-UHFFFAOYSA-N
MW266.22 g/mol
LogP2.15
Rot. Bonds5

About 5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid

5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 55010921) has the molecular formula C10H13F3N2O3 and a molecular weight of 266.22 g/mol. Its IUPAC name is 5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID55010921
Molecular FormulaC10H13F3N2O3
Molecular Weight266.22 g/mol
Exact Mass266.09
IUPAC Name5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
SMILESCC(C)N(Cc1cc(C(=O)O)no1)CC(F)(F)F
InChIInChI=1S/C10H13F3N2O3/c1-6(2)15(5-10(11,12)13)4-7-3-8(9(16)17)14-18-7/h3,6H,4-5H2,1-2H3,(H,16,17)
InChIKeyWGLIBQONMQOARV-UHFFFAOYSA-N
XLogP2.15
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-((Dimethylamino)methyl)-1,2-oxazole-3-carboxylic acid hydrochloride
CID 71757866
5-(((tert-Butoxycarbonyl)amino)methyl)isoxazole-3-carboxylic acid
CID 59332954
5-(Aminomethyl)-1,2-oxazole-3-carboxylic acid hydrochloride
CID 47002883
5-[(4-Methylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid hydrochloride
CID 75480761
5-((Piperidin-1-yl)methyl)-1,2-oxazole-3-carboxylic acid hydrochloride
CID 119031854
5-(Aminomethyl)-1,2-oxazole-3-carboxylic acid
CID 20098809
5-(Piperidin-1-ylmethyl)isoxazole-3-carboxylic acid
CID 7144513
5-((Dimethylamino)methyl)isoxazole-3-carboxylic acid
CID 20099154
5-((4-Methylpiperazin-1-yl)methyl)isoxazole-3-carboxylic acid
CID 23006304
5-(Aminomethyl)-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 24839854
5-[[Cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 55010676
5-[[Propyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 55010822

Frequently Asked Questions

What is the IUPAC name of 5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid (CID 55010921) is 5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid is CC(C)N(Cc1cc(C(=O)O)no1)CC(F)(F)F.
What is the InChIKey of 5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is WGLIBQONMQOARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O3/c1-6(2)15(5-10(11,12)13)4-7-3-8(9(16)17)14-18-7/h3,6H,4-5H2,1-2H3,(H,16,17).
What are the key properties of 5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid?
5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 266.22 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 55010921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).