3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid

C13H13F3N2O3 — CID 62233544

IUPAC3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid
SMILESCC(C)(C)Cc1noc2ncc(C(=O)O)c(C(F)(F)F)c12
InChIInChI=1S/C13H13F3N2O3/c1-12(2,3)4-7-8-9(13(14,15)16)6(11(19)20)5-17-10(8)21-18-7/h5H,4H2,1-3H3,(H,19,20)
InChIKeyAKWZOCKRPKOZHH-UHFFFAOYSA-N
MW302.25 g/mol
LogP3.53
Rot. Bonds2

About 3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid

3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid (PubChem CID 62233544) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid
PubChem CID62233544
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid
SMILESCC(C)(C)Cc1noc2ncc(C(=O)O)c(C(F)(F)F)c12
InChIInChI=1S/C13H13F3N2O3/c1-12(2,3)4-7-8-9(13(14,15)16)6(11(19)20)5-17-10(8)21-18-7/h5H,4H2,1-3H3,(H,19,20)
InChIKeyAKWZOCKRPKOZHH-UHFFFAOYSA-N
XLogP3.53
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid (CID 62233544) is 3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid is CC(C)(C)Cc1noc2ncc(C(=O)O)c(C(F)(F)F)c12.
What is the InChIKey of 3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid?
The InChIKey is AKWZOCKRPKOZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-12(2,3)4-7-8-9(13(14,15)16)6(11(19)20)5-17-10(8)21-18-7/h5H,4H2,1-3H3,(H,19,20).
What are the key properties of 3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid?
3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid has a molecular weight of 302.25 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 62233544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).