[2-(tert-butylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate

C12H15ClN2O3 — CID 2432404

IUPAC[2-(tert-butylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCC(C)(C)NC(=O)COC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C12H15ClN2O3/c1-12(2,3)15-10(16)7-18-11(17)8-4-5-9(13)14-6-8/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyDCBXDBFGQHLZLN-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.81
Rot. Bonds3

About [2-(tert-butylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate

[2-(tert-butylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 2432404) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID2432404
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCC(C)(C)NC(=O)COC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C12H15ClN2O3/c1-12(2,3)15-10(16)7-18-11(17)8-4-5-9(13)14-6-8/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyDCBXDBFGQHLZLN-UHFFFAOYSA-N
XLogP1.81
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.81
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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Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 2432404) is [2-(tert-butylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate is CC(C)(C)NC(=O)COC(=O)c1ccc(Cl)nc1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is DCBXDBFGQHLZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-12(2,3)15-10(16)7-18-11(17)8-4-5-9(13)14-6-8/h4-6H,7H2,1-3H3,(H,15,16).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-(tert-butylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 270.72 g/mol, XLogP of 1.81, 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] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 2432404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).