[2-(butan-2-ylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate

C12H14Cl3N3O3 — CID 4002610

IUPAC[2-(butan-2-ylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESCCC(C)NC(=O)COC(=O)c1nc(Cl)c(Cl)c(N)c1Cl
InChIInChI=1S/C12H14Cl3N3O3/c1-3-5(2)17-6(19)4-21-12(20)10-7(13)9(16)8(14)11(15)18-10/h5H,3-4H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeySYCBLGHQKIQFTF-UHFFFAOYSA-N
MW354.62 g/mol
LogP2.70
Rot. Bonds5

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

[2-(butan-2-ylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate (PubChem CID 4002610) has the molecular formula C12H14Cl3N3O3 and a molecular weight of 354.62 g/mol. Its IUPAC name is [2-(butan-2-ylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(butan-2-ylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
PubChem CID4002610
Molecular FormulaC12H14Cl3N3O3
Molecular Weight354.62 g/mol
Exact Mass353.01
IUPAC Name[2-(butan-2-ylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESCCC(C)NC(=O)COC(=O)c1nc(Cl)c(Cl)c(N)c1Cl
InChIInChI=1S/C12H14Cl3N3O3/c1-3-5(2)17-6(19)4-21-12(20)10-7(13)9(16)8(14)11(15)18-10/h5H,3-4H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeySYCBLGHQKIQFTF-UHFFFAOYSA-N
XLogP2.70
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.62
LogP ≤ 52.70
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-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
CID 7633615
[2-(2-methoxyethylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 7633614
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 5238801
propyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 3090753
[2-(4-methylanilino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 2379405
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510797
[2-(butan-2-ylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate
CID 61320652
[2-(ethylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 4261495
[2-(butan-2-ylamino)-2-oxoethyl] 3,5-diaminobenzoate
CID 61320645
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7471728
4-O-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296484
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009424

Frequently Asked Questions

What is the IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate (CID 4002610) is [2-(butan-2-ylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(butan-2-ylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-(butan-2-ylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate is CCC(C)NC(=O)COC(=O)c1nc(Cl)c(Cl)c(N)c1Cl.
What is the InChIKey of [2-(butan-2-ylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The InChIKey is SYCBLGHQKIQFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl3N3O3/c1-3-5(2)17-6(19)4-21-12(20)10-7(13)9(16)8(14)11(15)18-10/h5H,3-4H2,1-2H3,(H2,16,18)(H,17,19).
What are the key properties of [2-(butan-2-ylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
[2-(butan-2-ylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate has a molecular weight of 354.62 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butan-2-ylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate is sourced from PubChem (CID 4002610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).