[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate

C12H12F2N2O4 — CID 7951515

IUPAC[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H12F2N2O4/c1-6(10(17)16-12(19)15-2)20-11(18)8-4-3-7(13)5-9(8)14/h3-6H,1-2H3,(H2,15,16,17,19)/t6-/m0/s1
InChIKeyVBCSGLXKHCOZMP-LURJTMIESA-N
MW286.23 g/mol
LogP0.97
Rot. Bonds3

About [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate (PubChem CID 7951515) has the molecular formula C12H12F2N2O4 and a molecular weight of 286.23 g/mol. Its IUPAC name is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
PubChem CID7951515
Molecular FormulaC12H12F2N2O4
Molecular Weight286.23 g/mol
Exact Mass286.08
IUPAC Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H12F2N2O4/c1-6(10(17)16-12(19)15-2)20-11(18)8-4-3-7(13)5-9(8)14/h3-6H,1-2H3,(H2,15,16,17,19)/t6-/m0/s1
InChIKeyVBCSGLXKHCOZMP-LURJTMIESA-N
XLogP0.97
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
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

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837439
[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
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
CID 9387928
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8509276
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 2638001
[1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 46619687
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 8753061
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-2-fluorobenzoate
CID 46627687
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664694
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 2554772
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7951419

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate?
The IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate (CID 7951515) is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate.
What is the SMILES notation for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate?
The canonical SMILES for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate is CNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(F)cc1F.
What is the InChIKey of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate?
The InChIKey is VBCSGLXKHCOZMP-LURJTMIESA-N. The full InChI is InChI=1S/C12H12F2N2O4/c1-6(10(17)16-12(19)15-2)20-11(18)8-4-3-7(13)5-9(8)14/h3-6H,1-2H3,(H2,15,16,17,19)/t6-/m0/s1.
What are the key properties of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate?
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate has a molecular weight of 286.23 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate is sourced from PubChem (CID 7951515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).