[2-oxo-2-(propylcarbamoylamino)ethyl] 6-chloropyridine-3-carboxylate

C12H14ClN3O4 — CID 2589684

IUPAC[2-oxo-2-(propylcarbamoylamino)ethyl] 6-chloropyridine-3-carboxylate
SMILESCCCNC(=O)NC(=O)COC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C12H14ClN3O4/c1-2-5-14-12(19)16-10(17)7-20-11(18)8-3-4-9(13)15-6-8/h3-4,6H,2,5,7H2,1H3,(H2,14,16,17,19)
InChIKeyHEPAUONOQQNPJO-UHFFFAOYSA-N
MW299.71 g/mol
LogP1.13
Rot. Bonds5

About [2-oxo-2-(propylcarbamoylamino)ethyl] 6-chloropyridine-3-carboxylate

[2-oxo-2-(propylcarbamoylamino)ethyl] 6-chloropyridine-3-carboxylate (PubChem CID 2589684) has the molecular formula C12H14ClN3O4 and a molecular weight of 299.71 g/mol. Its IUPAC name is [2-oxo-2-(propylcarbamoylamino)ethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propylcarbamoylamino)ethyl] 6-chloropyridine-3-carboxylate
PubChem CID2589684
Molecular FormulaC12H14ClN3O4
Molecular Weight299.71 g/mol
Exact Mass299.07
IUPAC Name[2-oxo-2-(propylcarbamoylamino)ethyl] 6-chloropyridine-3-carboxylate
SMILESCCCNC(=O)NC(=O)COC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C12H14ClN3O4/c1-2-5-14-12(19)16-10(17)7-20-11(18)8-3-4-9(13)15-6-8/h3-4,6H,2,5,7H2,1H3,(H2,14,16,17,19)
InChIKeyHEPAUONOQQNPJO-UHFFFAOYSA-N
XLogP1.13
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-(methylcarbamoylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2628770
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 6-chloropyridine-3-carboxylate
CID 9201685
[2-(ethylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589643
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-ethylbenzoate
CID 2607035
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-(difluoromethoxy)benzoate
CID 2612537
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-chloropyridine-3-carboxylate
CID 2445173
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2673687
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate
CID 7807585
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 16520375
[2-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589725
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2428729
[2-(butylcarbamoylamino)-2-oxoethyl] 4-hydroxybenzoate
CID 26728415

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] 6-chloropyridine-3-carboxylate (CID 2589684) is [2-oxo-2-(propylcarbamoylamino)ethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(propylcarbamoylamino)ethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(propylcarbamoylamino)ethyl] 6-chloropyridine-3-carboxylate is CCCNC(=O)NC(=O)COC(=O)c1ccc(Cl)nc1.
What is the InChIKey of [2-oxo-2-(propylcarbamoylamino)ethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is HEPAUONOQQNPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4/c1-2-5-14-12(19)16-10(17)7-20-11(18)8-3-4-9(13)15-6-8/h3-4,6H,2,5,7H2,1H3,(H2,14,16,17,19).
What are the key properties of [2-oxo-2-(propylcarbamoylamino)ethyl] 6-chloropyridine-3-carboxylate?
[2-oxo-2-(propylcarbamoylamino)ethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 299.71 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylcarbamoylamino)ethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 2589684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).