[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate

C12H12BrFN2O4 — CID 46613799

IUPAC[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
SMILESCNC(=O)NC(=O)C(C)OC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C12H12BrFN2O4/c1-6(10(17)16-12(19)15-2)20-11(18)8-4-3-7(14)5-9(8)13/h3-6H,1-2H3,(H2,15,16,17,19)
InChIKeyWOKJQHCLJMFGFX-UHFFFAOYSA-N
MW347.14 g/mol
LogP1.59
Rot. Bonds3

About [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate

[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate (PubChem CID 46613799) has the molecular formula C12H12BrFN2O4 and a molecular weight of 347.14 g/mol. Its IUPAC name is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
PubChem CID46613799
Molecular FormulaC12H12BrFN2O4
Molecular Weight347.14 g/mol
Exact Mass346.00
IUPAC Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
SMILESCNC(=O)NC(=O)C(C)OC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C12H12BrFN2O4/c1-6(10(17)16-12(19)15-2)20-11(18)8-4-3-7(14)5-9(8)13/h3-6H,1-2H3,(H2,15,16,17,19)
InChIKeyWOKJQHCLJMFGFX-UHFFFAOYSA-N
XLogP1.59
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.14
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837439
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837440
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7951515
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
CID 9387928
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-bromo-4-fluorobenzoate
CID 18092138
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975537
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987330
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8509276
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837465
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975416
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837562
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975389

Frequently Asked Questions

What is the IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
The IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate (CID 46613799) is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
The canonical SMILES for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate is CNC(=O)NC(=O)C(C)OC(=O)c1ccc(F)cc1Br.
What is the InChIKey of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
The InChIKey is WOKJQHCLJMFGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O4/c1-6(10(17)16-12(19)15-2)20-11(18)8-4-3-7(14)5-9(8)13/h3-6H,1-2H3,(H2,15,16,17,19).
What are the key properties of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate has a molecular weight of 347.14 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 46613799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).