[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(trifluoromethyl)benzoate

C14H15F3N2O4 — CID 2504258

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(trifluoromethyl)benzoate
SMILESCC(C)NC(=O)NC(=O)COC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N2O4/c1-8(2)18-13(22)19-11(20)7-23-12(21)9-4-3-5-10(6-9)14(15,16)17/h3-6,8H,7H2,1-2H3,(H2,18,19,20,22)
InChIKeyCABHDXDLMOEALH-UHFFFAOYSA-N
MW332.28 g/mol
LogP2.10
Rot. Bonds4

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(trifluoromethyl)benzoate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(trifluoromethyl)benzoate (PubChem CID 2504258) has the molecular formula C14H15F3N2O4 and a molecular weight of 332.28 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(trifluoromethyl)benzoate
PubChem CID2504258
Molecular FormulaC14H15F3N2O4
Molecular Weight332.28 g/mol
Exact Mass332.10
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(trifluoromethyl)benzoate
SMILESCC(C)NC(=O)NC(=O)COC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N2O4/c1-8(2)18-13(22)19-11(20)7-23-12(21)9-4-3-5-10(6-9)14(15,16)17/h3-6,8H,7H2,1-2H3,(H2,18,19,20,22)
InChIKeyCABHDXDLMOEALH-UHFFFAOYSA-N
XLogP2.10
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 8912438
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 4267951
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(methylsulfamoyl)benzoate
CID 2417052
[2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504289
[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(trifluoromethyl)benzoate
CID 9014607
[2-(benzhydrylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 4854042
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(trifluoromethyl)benzoate
CID 7506590
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(propylsulfonylamino)benzoate
CID 55553637
N-(propan-2-ylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2591950
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-fluorobenzoate
CID 8612636
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504414
2-methylprop-2-enyl 3-(trifluoromethyl)benzoate
CID 78789073

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(trifluoromethyl)benzoate (CID 2504258) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(trifluoromethyl)benzoate is CC(C)NC(=O)NC(=O)COC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(trifluoromethyl)benzoate?
The InChIKey is CABHDXDLMOEALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O4/c1-8(2)18-13(22)19-11(20)7-23-12(21)9-4-3-5-10(6-9)14(15,16)17/h3-6,8H,7H2,1-2H3,(H2,18,19,20,22).
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(trifluoromethyl)benzoate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(trifluoromethyl)benzoate has a molecular weight of 332.28 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 2504258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).