[2-(ethylcarbamoylamino)-2-oxoethyl] 2,4-difluorobenzoate

C12H12F2N2O4 — CID 2554887

IUPAC[2-(ethylcarbamoylamino)-2-oxoethyl] 2,4-difluorobenzoate
SMILESCCNC(=O)NC(=O)COC(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H12F2N2O4/c1-2-15-12(19)16-10(17)6-20-11(18)8-4-3-7(13)5-9(8)14/h3-5H,2,6H2,1H3,(H2,15,16,17,19)
InChIKeyINBXTUGOSHOAOH-UHFFFAOYSA-N
MW286.23 g/mol
LogP0.97
Rot. Bonds4

About [2-(ethylcarbamoylamino)-2-oxoethyl] 2,4-difluorobenzoate

[2-(ethylcarbamoylamino)-2-oxoethyl] 2,4-difluorobenzoate (PubChem CID 2554887) has the molecular formula C12H12F2N2O4 and a molecular weight of 286.23 g/mol. Its IUPAC name is [2-(ethylcarbamoylamino)-2-oxoethyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-(ethylcarbamoylamino)-2-oxoethyl] 2,4-difluorobenzoate
PubChem CID2554887
Molecular FormulaC12H12F2N2O4
Molecular Weight286.23 g/mol
Exact Mass286.08
IUPAC Name[2-(ethylcarbamoylamino)-2-oxoethyl] 2,4-difluorobenzoate
SMILESCCNC(=O)NC(=O)COC(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H12F2N2O4/c1-2-15-12(19)16-10(17)6-20-11(18)8-4-3-7(13)5-9(8)14/h3-5H,2,6H2,1H3,(H2,15,16,17,19)
InChIKeyINBXTUGOSHOAOH-UHFFFAOYSA-N
XLogP0.97
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(ethylcarbamoylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2511496
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2,4-difluorobenzoate
CID 2630450
[2-(ethylcarbamoylamino)-2-oxoethyl] 4-fluorobenzoate
CID 2627810
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2554865
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7951623
[2-(methylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 40704389
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771432
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540064
[2-(benzylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2338039
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149238
[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349892
[2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555000

Frequently Asked Questions

What is the IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] 2,4-difluorobenzoate?
The IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] 2,4-difluorobenzoate (CID 2554887) is [2-(ethylcarbamoylamino)-2-oxoethyl] 2,4-difluorobenzoate.
What is the SMILES notation for [2-(ethylcarbamoylamino)-2-oxoethyl] 2,4-difluorobenzoate?
The canonical SMILES for [2-(ethylcarbamoylamino)-2-oxoethyl] 2,4-difluorobenzoate is CCNC(=O)NC(=O)COC(=O)c1ccc(F)cc1F.
What is the InChIKey of [2-(ethylcarbamoylamino)-2-oxoethyl] 2,4-difluorobenzoate?
The InChIKey is INBXTUGOSHOAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O4/c1-2-15-12(19)16-10(17)6-20-11(18)8-4-3-7(13)5-9(8)14/h3-5H,2,6H2,1H3,(H2,15,16,17,19).
What are the key properties of [2-(ethylcarbamoylamino)-2-oxoethyl] 2,4-difluorobenzoate?
[2-(ethylcarbamoylamino)-2-oxoethyl] 2,4-difluorobenzoate has a molecular weight of 286.23 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylcarbamoylamino)-2-oxoethyl] 2,4-difluorobenzoate is sourced from PubChem (CID 2554887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).