[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

C13H15Cl2N3O4 — CID 8021673

IUPAC[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESCC(C)CNC(=O)NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2N3O4/c1-7(2)4-17-13(21)18-10(19)6-22-12(20)8-3-9(14)11(15)16-5-8/h3,5,7H,4,6H2,1-2H3,(H2,17,18,19,21)
InChIKeyOSHGCWGBQNBRHK-UHFFFAOYSA-N
MW348.19 g/mol
LogP2.03
Rot. Bonds5

About [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 8021673) has the molecular formula C13H15Cl2N3O4 and a molecular weight of 348.19 g/mol. Its IUPAC name is [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID8021673
Molecular FormulaC13H15Cl2N3O4
Molecular Weight348.19 g/mol
Exact Mass347.04
IUPAC Name[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESCC(C)CNC(=O)NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2N3O4/c1-7(2)4-17-13(21)18-10(19)6-22-12(20)8-3-9(14)11(15)16-5-8/h3,5,7H,4,6H2,1-2H3,(H2,17,18,19,21)
InChIKeyOSHGCWGBQNBRHK-UHFFFAOYSA-N
XLogP2.03
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 52.03
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-(ethoxycarbonylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021617
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 7992345
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 55397258
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 9231039
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-butoxy-3-chloro-5-methoxybenzoate
CID 7952401
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 9231041
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate
CID 2504422
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021492
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615149
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8538101
5,6-dichloro-N-[2-(2-methylpropylamino)-2-oxoethyl]pyridine-3-carboxamide
CID 49167384
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-hydroxybenzoate
CID 7790099

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (CID 8021673) is [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is CC(C)CNC(=O)NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is OSHGCWGBQNBRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O4/c1-7(2)4-17-13(21)18-10(19)6-22-12(20)8-3-9(14)11(15)16-5-8/h3,5,7H,4,6H2,1-2H3,(H2,17,18,19,21).
What are the key properties of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 348.19 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 8021673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).