[2-(methylcarbamoylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

C11H9ClF2N2O4 — CID 4650274

IUPAC[2-(methylcarbamoylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESCNC(=O)NC(=O)COC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C11H9ClF2N2O4/c1-15-11(19)16-9(17)4-20-10(18)5-2-7(13)8(14)3-6(5)12/h2-3H,4H2,1H3,(H2,15,16,17,19)
InChIKeyMISJXVQFFVZLSU-UHFFFAOYSA-N
MW306.65 g/mol
LogP1.23
Rot. Bonds3

About [2-(methylcarbamoylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

[2-(methylcarbamoylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 4650274) has the molecular formula C11H9ClF2N2O4 and a molecular weight of 306.65 g/mol. Its IUPAC name is [2-(methylcarbamoylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[2-(methylcarbamoylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
PubChem CID4650274
Molecular FormulaC11H9ClF2N2O4
Molecular Weight306.65 g/mol
Exact Mass306.02
IUPAC Name[2-(methylcarbamoylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESCNC(=O)NC(=O)COC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C11H9ClF2N2O4/c1-15-11(19)16-9(17)4-20-10(18)5-2-7(13)8(14)3-6(5)12/h2-3H,4H2,1H3,(H2,15,16,17,19)
InChIKeyMISJXVQFFVZLSU-UHFFFAOYSA-N
XLogP1.23
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.65
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 8753225
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 8753221
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 9229708
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 8753061
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7809812
[2-(methylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 40704389
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 9229704
[2-(methylcarbamoylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2632097
[2-(methylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2416966
[2-(2-carbamoylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7809950
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2565802
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2565957

Frequently Asked Questions

What is the IUPAC name of [2-(methylcarbamoylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [2-(methylcarbamoylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (CID 4650274) is [2-(methylcarbamoylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [2-(methylcarbamoylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [2-(methylcarbamoylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is CNC(=O)NC(=O)COC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of [2-(methylcarbamoylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is MISJXVQFFVZLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2N2O4/c1-15-11(19)16-9(17)4-20-10(18)5-2-7(13)8(14)3-6(5)12/h2-3H,4H2,1H3,(H2,15,16,17,19).
What are the key properties of [2-(methylcarbamoylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
[2-(methylcarbamoylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 306.65 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylcarbamoylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 4650274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).