[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate

C11H12BrN3O4 — CID 16522991

IUPAC[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
SMILESCNC(=O)NC(=O)C(C)OC(=O)c1cncc(Br)c1
InChIInChI=1S/C11H12BrN3O4/c1-6(9(16)15-11(18)13-2)19-10(17)7-3-8(12)5-14-4-7/h3-6H,1-2H3,(H2,13,15,16,18)
InChIKeyZMOIXFYEQPRWAQ-UHFFFAOYSA-N
MW330.14 g/mol
LogP0.85
Rot. Bonds3

About [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate

[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate (PubChem CID 16522991) has the molecular formula C11H12BrN3O4 and a molecular weight of 330.14 g/mol. Its IUPAC name is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
PubChem CID16522991
Molecular FormulaC11H12BrN3O4
Molecular Weight330.14 g/mol
Exact Mass329.00
IUPAC Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
SMILESCNC(=O)NC(=O)C(C)OC(=O)c1cncc(Br)c1
InChIInChI=1S/C11H12BrN3O4/c1-6(9(16)15-11(18)13-2)19-10(17)7-3-8(12)5-14-4-7/h3-6H,1-2H3,(H2,13,15,16,18)
InChIKeyZMOIXFYEQPRWAQ-UHFFFAOYSA-N
XLogP0.85
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.14
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 8871469
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 55417430
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 16523243
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 46629624
[(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 124726450
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 7860454
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7781123
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751721
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
CID 9387928
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837440
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385747
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 16522210

Frequently Asked Questions

What is the IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate (CID 16522991) is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate is CNC(=O)NC(=O)C(C)OC(=O)c1cncc(Br)c1.
What is the InChIKey of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate?
The InChIKey is ZMOIXFYEQPRWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O4/c1-6(9(16)15-11(18)13-2)19-10(17)7-3-8(12)5-14-4-7/h3-6H,1-2H3,(H2,13,15,16,18).
What are the key properties of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate?
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate has a molecular weight of 330.14 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 16522991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).