[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate

C13H15Cl3N4O4 — CID 5238801

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)c1nc(Cl)c(Cl)c(N)c1Cl
InChIInChI=1S/C13H15Cl3N4O4/c1-13(2,3)20-12(23)18-5(21)4-24-11(22)9-6(14)8(17)7(15)10(16)19-9/h4H2,1-3H3,(H2,17,19)(H2,18,20,21,23)
InChIKeyDKQVULGWMLSUJG-UHFFFAOYSA-N
MW397.65 g/mol
LogP2.41
Rot. Bonds3

About [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate (PubChem CID 5238801) has the molecular formula C13H15Cl3N4O4 and a molecular weight of 397.65 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
PubChem CID5238801
Molecular FormulaC13H15Cl3N4O4
Molecular Weight397.65 g/mol
Exact Mass396.02
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)c1nc(Cl)c(Cl)c(N)c1Cl
InChIInChI=1S/C13H15Cl3N4O4/c1-13(2,3)20-12(23)18-5(21)4-24-11(22)9-6(14)8(17)7(15)10(16)19-9/h4H2,1-3H3,(H2,17,19)(H2,18,20,21,23)
InChIKeyDKQVULGWMLSUJG-UHFFFAOYSA-N
XLogP2.41
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.65
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxyethylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 7633614
[2-(butan-2-ylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 4002610
[2-(4-methylanilino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 2379405
propyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 3090753
[2-(tert-butylcarbamoylamino)-2-oxoethyl] acetate
CID 2108654
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 3351194
(4-tert-butylphenyl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 16577218
[2-(ethylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 4261495
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 7633792
nonyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 91732266
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2511316
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2488868

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate (CID 5238801) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate is CC(C)(C)NC(=O)NC(=O)COC(=O)c1nc(Cl)c(Cl)c(N)c1Cl.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The InChIKey is DKQVULGWMLSUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl3N4O4/c1-13(2,3)20-12(23)18-5(21)4-24-11(22)9-6(14)8(17)7(15)10(16)19-9/h4H2,1-3H3,(H2,17,19)(H2,18,20,21,23).
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate has a molecular weight of 397.65 g/mol, XLogP of 2.41, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate is sourced from PubChem (CID 5238801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).