5-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C10H13F3N2O4 — CID 107427009

IUPAC5-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCC(C)N(CC(F)(F)F)C(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C10H13F3N2O4/c1-5(2)15(4-10(11,12)13)8(16)7-3-6(9(17)18)14-19-7/h5,7H,3-4H2,1-2H3,(H,17,18)
InChIKeyQNLAEBCXMGZLHI-UHFFFAOYSA-N
MW282.22 g/mol
LogP1.02
Rot. Bonds4

About 5-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107427009) has the molecular formula C10H13F3N2O4 and a molecular weight of 282.22 g/mol. Its IUPAC name is 5-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107427009
Molecular FormulaC10H13F3N2O4
Molecular Weight282.22 g/mol
Exact Mass282.08
IUPAC Name5-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCC(C)N(CC(F)(F)F)C(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C10H13F3N2O4/c1-5(2)15(4-10(11,12)13)8(16)7-3-6(9(17)18)14-19-7/h5,7H,3-4H2,1-2H3,(H,17,18)
InChIKeyQNLAEBCXMGZLHI-UHFFFAOYSA-N
XLogP1.02
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107427009) is 5-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is CC(C)N(CC(F)(F)F)C(=O)C1CC(C(=O)O)=NO1.
What is the InChIKey of 5-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is QNLAEBCXMGZLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O4/c1-5(2)15(4-10(11,12)13)8(16)7-3-6(9(17)18)14-19-7/h5,7H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 5-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 282.22 g/mol, XLogP of 1.02, 4 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)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107427009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).