[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate

C12H12Cl3N3O4 — CID 2494573

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCC(C)NC(=O)NC(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H12Cl3N3O4/c1-5(2)17-12(21)18-7(19)4-22-11(20)10-9(15)8(14)6(13)3-16-10/h3,5H,4H2,1-2H3,(H2,17,18,19,21)
InChIKeyVPYWBXJATBWWND-UHFFFAOYSA-N
MW368.60 g/mol
LogP2.43
Rot. Bonds4

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 2494573) has the molecular formula C12H12Cl3N3O4 and a molecular weight of 368.60 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID2494573
Molecular FormulaC12H12Cl3N3O4
Molecular Weight368.60 g/mol
Exact Mass366.99
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCC(C)NC(=O)NC(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H12Cl3N3O4/c1-5(2)17-12(21)18-7(19)4-22-11(20)10-9(15)8(14)6(13)3-16-10/h3,5H,4H2,1-2H3,(H2,17,18,19,21)
InChIKeyVPYWBXJATBWWND-UHFFFAOYSA-N
XLogP2.43
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.60
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 4025840
[(1-Cyanocyclohexyl)carbamoyl]methyl 3,4,5-trichloropyridine-2-carboxylate
CID 7351747
1-[(1-Cyanocyclohexyl)carbamoyl]ethyl 3,4,5-trichloropyridine-2-carboxylate
CID 16509047
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
CID 24980813
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2495487
[2-(Cycloheptylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 4269366
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 7351704
Ethyl 4-methyl-2-oxo-6-(((3,4,5-trichloropicolinoyl)oxy)methyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 24978750
[2-(Benzylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2122573
[2-(Benzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2484977
(Cyclohexylcarbamoyl)methyl 3,6-dichloropyridine-2-carboxylate
CID 2705794
(2-Benzamido-2-oxoethyl) 3,4,5-trichloropyridine-2-carboxylate
CID 7351715

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 2494573) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate is CC(C)NC(=O)NC(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is VPYWBXJATBWWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3N3O4/c1-5(2)17-12(21)18-7(19)4-22-11(20)10-9(15)8(14)6(13)3-16-10/h3,5H,4H2,1-2H3,(H2,17,18,19,21).
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 368.60 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 2494573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).