[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate

C11H13ClN2O3 — CID 2428089

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate
SMILESCC(C)NC(=O)COC(=O)c1cccnc1Cl
InChIInChI=1S/C11H13ClN2O3/c1-7(2)14-9(15)6-17-11(16)8-4-3-5-13-10(8)12/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyQTYFLFDFUZMPML-UHFFFAOYSA-N
MW256.69 g/mol
LogP1.42
Rot. Bonds4

About [2-oxo-2-(propan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate

[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate (PubChem CID 2428089) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate
PubChem CID2428089
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate
SMILESCC(C)NC(=O)COC(=O)c1cccnc1Cl
InChIInChI=1S/C11H13ClN2O3/c1-7(2)14-9(15)6-17-11(16)8-4-3-5-13-10(8)12/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyQTYFLFDFUZMPML-UHFFFAOYSA-N
XLogP1.42
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.42
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-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867413
[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-chloropyridine-3-carboxylate
CID 9013840
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 55397665
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515658
[2-oxo-2-(propan-2-ylamino)ethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 35188829
[3-(2-chloropyridine-3-carbonyl)oxy-2-oxopropyl] 2-chloropyridine-3-carboxylate
CID 2435270
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2-chloropyridine-3-carboxylate
CID 7867520
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2428741
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2428743
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515323
[2-(2-chloroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515590
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013844

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate (CID 2428089) is [2-oxo-2-(propan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate is CC(C)NC(=O)COC(=O)c1cccnc1Cl.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is QTYFLFDFUZMPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-7(2)14-9(15)6-17-11(16)8-4-3-5-13-10(8)12/h3-5,7H,6H2,1-2H3,(H,14,15).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate?
[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 256.69 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2428089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).