[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate

C12H12Cl2N2O4 — CID 16523243

IUPAC[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
SMILESCNC(=O)NC(=O)C(C)OC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H12Cl2N2O4/c1-6(10(17)16-12(19)15-2)20-11(18)7-3-8(13)5-9(14)4-7/h3-6H,1-2H3,(H2,15,16,17,19)
InChIKeyGGLAIYPSGBOOLP-UHFFFAOYSA-N
MW319.14 g/mol
LogP1.99
Rot. Bonds3

About [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate

[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate (PubChem CID 16523243) has the molecular formula C12H12Cl2N2O4 and a molecular weight of 319.14 g/mol. Its IUPAC name is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate.

Molecular Properties

Compound Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
PubChem CID16523243
Molecular FormulaC12H12Cl2N2O4
Molecular Weight319.14 g/mol
Exact Mass318.02
IUPAC Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
SMILESCNC(=O)NC(=O)C(C)OC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H12Cl2N2O4/c1-6(10(17)16-12(19)15-2)20-11(18)7-3-8(13)5-9(14)4-7/h3-6H,1-2H3,(H2,15,16,17,19)
InChIKeyGGLAIYPSGBOOLP-UHFFFAOYSA-N
XLogP1.99
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.14
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 16527951
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7781123
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 7860454
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010397
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 7290980
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 8753061
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 16522210
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 16522991
propan-2-yl 3,5-dichlorobenzoate
CID 60642653
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate
CID 7684484
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514628
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751721

Frequently Asked Questions

What is the IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate?
The IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate (CID 16523243) is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate.
What is the SMILES notation for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate?
The canonical SMILES for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate is CNC(=O)NC(=O)C(C)OC(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate?
The InChIKey is GGLAIYPSGBOOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O4/c1-6(10(17)16-12(19)15-2)20-11(18)7-3-8(13)5-9(14)4-7/h3-6H,1-2H3,(H2,15,16,17,19).
What are the key properties of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate?
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate has a molecular weight of 319.14 g/mol, XLogP of 1.99, 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] 3,5-dichlorobenzoate is sourced from PubChem (CID 16523243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).