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

C10H11F3N2O4 — CID 107427008

IUPAC5-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC(C(=O)N(CC(F)(F)F)C2CC2)C1
InChIInChI=1S/C10H11F3N2O4/c11-10(12,13)4-15(5-1-2-5)8(16)7-3-6(9(17)18)14-19-7/h5,7H,1-4H2,(H,17,18)
InChIKeyCGXQGKKAHFNHSK-UHFFFAOYSA-N
MW280.20 g/mol
LogP0.77
Rot. Bonds4

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

5-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107427008) has the molecular formula C10H11F3N2O4 and a molecular weight of 280.20 g/mol. Its IUPAC name is 5-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107427008
Molecular FormulaC10H11F3N2O4
Molecular Weight280.20 g/mol
Exact Mass280.07
IUPAC Name5-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC(C(=O)N(CC(F)(F)F)C2CC2)C1
InChIInChI=1S/C10H11F3N2O4/c11-10(12,13)4-15(5-1-2-5)8(16)7-3-6(9(17)18)14-19-7/h5,7H,1-4H2,(H,17,18)
InChIKeyCGXQGKKAHFNHSK-UHFFFAOYSA-N
XLogP0.77
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107427008) is 5-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is O=C(O)C1=NOC(C(=O)N(CC(F)(F)F)C2CC2)C1.
What is the InChIKey of 5-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is CGXQGKKAHFNHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O4/c11-10(12,13)4-15(5-1-2-5)8(16)7-3-6(9(17)18)14-19-7/h5,7H,1-4H2,(H,17,18).
What are the key properties of 5-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 280.20 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107427008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).