5-(3,3,3-trifluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C8H9F3N2O4 — CID 107427183

IUPAC5-(3,3,3-trifluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC(C(=O)NCCC(F)(F)F)C1
InChIInChI=1S/C8H9F3N2O4/c9-8(10,11)1-2-12-6(14)5-3-4(7(15)16)13-17-5/h5H,1-3H2,(H,12,14)(H,15,16)
InChIKeyXERMGYXMTCSKBT-UHFFFAOYSA-N
MW254.16 g/mol
LogP0.28
Rot. Bonds4

About 5-(3,3,3-trifluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-(3,3,3-trifluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107427183) has the molecular formula C8H9F3N2O4 and a molecular weight of 254.16 g/mol. Its IUPAC name is 5-(3,3,3-trifluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3,3,3-trifluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107427183
Molecular FormulaC8H9F3N2O4
Molecular Weight254.16 g/mol
Exact Mass254.05
IUPAC Name5-(3,3,3-trifluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC(C(=O)NCCC(F)(F)F)C1
InChIInChI=1S/C8H9F3N2O4/c9-8(10,11)1-2-12-6(14)5-3-4(7(15)16)13-17-5/h5H,1-3H2,(H,12,14)(H,15,16)
InChIKeyXERMGYXMTCSKBT-UHFFFAOYSA-N
XLogP0.28
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.16
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4,4,4-Trifluorobutan-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 105945786
5-[[1-(Trifluoromethyl)cyclopropyl]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 106216685
5-[2-(Trifluoromethylsulfanyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 106432288
5-(2,2,2-Trifluoroethylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426650
5-[Methyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426804
5-[Cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427008
5-[Propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427009
5-[4-(2,2,2-Trifluoroethyl)piperazine-1-carbonyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427149
5-[2-(2,2,2-Trifluoroethoxy)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427219
5-[Methyl(3,3,3-trifluoropropyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427294
5-(2,2-Difluoroethylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427403
5-(4,4,4-Trifluorobutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427404

Frequently Asked Questions

What is the IUPAC name of 5-(3,3,3-trifluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(3,3,3-trifluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107427183) is 5-(3,3,3-trifluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(3,3,3-trifluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(3,3,3-trifluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is O=C(O)C1=NOC(C(=O)NCCC(F)(F)F)C1.
What is the InChIKey of 5-(3,3,3-trifluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is XERMGYXMTCSKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O4/c9-8(10,11)1-2-12-6(14)5-3-4(7(15)16)13-17-5/h5H,1-3H2,(H,12,14)(H,15,16).
What are the key properties of 5-(3,3,3-trifluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-(3,3,3-trifluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 254.16 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3,3-trifluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107427183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).