[1-oxo-1-(pyridin-3-ylamino)butan-2-yl] 2-chloropyridine-4-carboxylate

C15H14ClN3O3 — CID 23860556

IUPAC[1-oxo-1-(pyridin-3-ylamino)butan-2-yl] 2-chloropyridine-4-carboxylate
SMILESCCC(OC(=O)c1ccnc(Cl)c1)C(=O)Nc1cccnc1
InChIInChI=1S/C15H14ClN3O3/c1-2-12(14(20)19-11-4-3-6-17-9-11)22-15(21)10-5-7-18-13(16)8-10/h3-9,12H,2H2,1H3,(H,19,20)
InChIKeyKVNQEGMFEOCUFB-UHFFFAOYSA-N
MW319.75 g/mol
LogP2.70
Rot. Bonds5

About [1-oxo-1-(pyridin-3-ylamino)butan-2-yl] 2-chloropyridine-4-carboxylate

[1-oxo-1-(pyridin-3-ylamino)butan-2-yl] 2-chloropyridine-4-carboxylate (PubChem CID 23860556) has the molecular formula C15H14ClN3O3 and a molecular weight of 319.75 g/mol. Its IUPAC name is [1-oxo-1-(pyridin-3-ylamino)butan-2-yl] 2-chloropyridine-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(pyridin-3-ylamino)butan-2-yl] 2-chloropyridine-4-carboxylate
PubChem CID23860556
Molecular FormulaC15H14ClN3O3
Molecular Weight319.75 g/mol
Exact Mass319.07
IUPAC Name[1-oxo-1-(pyridin-3-ylamino)butan-2-yl] 2-chloropyridine-4-carboxylate
SMILESCCC(OC(=O)c1ccnc(Cl)c1)C(=O)Nc1cccnc1
InChIInChI=1S/C15H14ClN3O3/c1-2-12(14(20)19-11-4-3-6-17-9-11)22-15(21)10-5-7-18-13(16)8-10/h3-9,12H,2H2,1H3,(H,19,20)
InChIKeyKVNQEGMFEOCUFB-UHFFFAOYSA-N
XLogP2.70
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-chloropyridine-4-carbonyl)oxybutanoylamino]benzoic acid
CID 23745016
[1-oxo-1-(4-phenoxyanilino)butan-2-yl] 2-chloropyridine-4-carboxylate
CID 23916266
[1-[(3-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
CID 23972320
[1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]butan-2-yl] 2-chloropyridine-4-carboxylate
CID 25034902
[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-chloropyridine-4-carboxylate
CID 23999712
[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
CID 23831957
(2R)-2-naphthalen-2-yloxy-N-pyridin-3-ylbutanamide
CID 92679830
[1-[(3-methoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
CID 23774297
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
CID 23887941
(2R)-2-(4-fluorophenoxy)-N-pyridin-3-ylbutanamide
CID 99131304
2-(2-methylphenoxy)-N-pyridin-3-ylbutanamide
CID 46771486
[1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
CID 23860479

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(pyridin-3-ylamino)butan-2-yl] 2-chloropyridine-4-carboxylate?
The IUPAC name of [1-oxo-1-(pyridin-3-ylamino)butan-2-yl] 2-chloropyridine-4-carboxylate (CID 23860556) is [1-oxo-1-(pyridin-3-ylamino)butan-2-yl] 2-chloropyridine-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(pyridin-3-ylamino)butan-2-yl] 2-chloropyridine-4-carboxylate?
The canonical SMILES for [1-oxo-1-(pyridin-3-ylamino)butan-2-yl] 2-chloropyridine-4-carboxylate is CCC(OC(=O)c1ccnc(Cl)c1)C(=O)Nc1cccnc1.
What is the InChIKey of [1-oxo-1-(pyridin-3-ylamino)butan-2-yl] 2-chloropyridine-4-carboxylate?
The InChIKey is KVNQEGMFEOCUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3/c1-2-12(14(20)19-11-4-3-6-17-9-11)22-15(21)10-5-7-18-13(16)8-10/h3-9,12H,2H2,1H3,(H,19,20).
What are the key properties of [1-oxo-1-(pyridin-3-ylamino)butan-2-yl] 2-chloropyridine-4-carboxylate?
[1-oxo-1-(pyridin-3-ylamino)butan-2-yl] 2-chloropyridine-4-carboxylate has a molecular weight of 319.75 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(pyridin-3-ylamino)butan-2-yl] 2-chloropyridine-4-carboxylate is sourced from PubChem (CID 23860556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).