[2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

C14H19ClN2O3 — CID 8510805

IUPAC[2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OCC(=O)NC(C)(C)C)c(Cl)n1
InChIInChI=1S/C14H19ClN2O3/c1-8-6-9(2)16-12(15)11(8)13(19)20-7-10(18)17-14(3,4)5/h6H,7H2,1-5H3,(H,17,18)
InChIKeyMPCMGWUELOJVMH-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.42
Rot. Bonds3

About [2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

[2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (PubChem CID 8510805) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
PubChem CID8510805
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OCC(=O)NC(C)(C)C)c(Cl)n1
InChIInChI=1S/C14H19ClN2O3/c1-8-6-9(2)16-12(15)11(8)13(19)20-7-10(18)17-14(3,4)5/h6H,7H2,1-5H3,(H,17,18)
InChIKeyMPCMGWUELOJVMH-UHFFFAOYSA-N
XLogP2.42
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511918
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510797
[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511483
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511590
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510885
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511158
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510607
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511402
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510554
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510510
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510840
methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 50903563

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (CID 8510805) is [2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is Cc1cc(C)c(C(=O)OCC(=O)NC(C)(C)C)c(Cl)n1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The InChIKey is MPCMGWUELOJVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-8-6-9(2)16-12(15)11(8)13(19)20-7-10(18)17-14(3,4)5/h6H,7H2,1-5H3,(H,17,18).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
[2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate has a molecular weight of 298.77 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 8510805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).