[2-(methylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate

C11H10BrFN2O4 — CID 40704389

IUPAC[2-(methylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
SMILESCNC(=O)NC(=O)COC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C11H10BrFN2O4/c1-14-11(18)15-9(16)5-19-10(17)7-3-2-6(13)4-8(7)12/h2-4H,5H2,1H3,(H2,14,15,16,18)
InChIKeyKCDRABYTAKYVOY-UHFFFAOYSA-N
MW333.11 g/mol
LogP1.20
Rot. Bonds3

About [2-(methylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate

[2-(methylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate (PubChem CID 40704389) has the molecular formula C11H10BrFN2O4 and a molecular weight of 333.11 g/mol. Its IUPAC name is [2-(methylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[2-(methylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
PubChem CID40704389
Molecular FormulaC11H10BrFN2O4
Molecular Weight333.11 g/mol
Exact Mass331.98
IUPAC Name[2-(methylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
SMILESCNC(=O)NC(=O)COC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C11H10BrFN2O4/c1-14-11(18)15-9(16)5-19-10(17)7-3-2-6(13)4-8(7)12/h2-4H,5H2,1H3,(H2,14,15,16,18)
InChIKeyKCDRABYTAKYVOY-UHFFFAOYSA-N
XLogP1.20
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.11
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate
CID 8837373
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 46826210
[2-(methylcarbamoylamino)-2-oxoethyl] 4-fluorobenzoate
CID 2627763
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837558
[2-(2-methoxyethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837378
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837445
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837439
[2-(ethylcarbamoylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2554887
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 46613799
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837440
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 46826214
[2-(methylcarbamoylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 4650274

Frequently Asked Questions

What is the IUPAC name of [2-(methylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The IUPAC name of [2-(methylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate (CID 40704389) is [2-(methylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [2-(methylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The canonical SMILES for [2-(methylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate is CNC(=O)NC(=O)COC(=O)c1ccc(F)cc1Br.
What is the InChIKey of [2-(methylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The InChIKey is KCDRABYTAKYVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2O4/c1-14-11(18)15-9(16)5-19-10(17)7-3-2-6(13)4-8(7)12/h2-4H,5H2,1H3,(H2,14,15,16,18).
What are the key properties of [2-(methylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate?
[2-(methylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate has a molecular weight of 333.11 g/mol, XLogP of 1.20, 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-bromo-4-fluorobenzoate is sourced from PubChem (CID 40704389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).