[2-oxo-2-(2-phenylethylamino)ethyl] 6-chloropyridine-3-carboxylate

C16H15ClN2O3 — CID 2363936

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)NCCc1ccccc1
InChIInChI=1S/C16H15ClN2O3/c17-14-7-6-13(10-19-14)16(21)22-11-15(20)18-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,18,20)
InChIKeyZJCFSIKSFVNDLG-UHFFFAOYSA-N
MW318.76 g/mol
LogP2.25
Rot. Bonds6

About [2-oxo-2-(2-phenylethylamino)ethyl] 6-chloropyridine-3-carboxylate

[2-oxo-2-(2-phenylethylamino)ethyl] 6-chloropyridine-3-carboxylate (PubChem CID 2363936) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 6-chloropyridine-3-carboxylate
PubChem CID2363936
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)NCCc1ccccc1
InChIInChI=1S/C16H15ClN2O3/c17-14-7-6-13(10-19-14)16(21)22-11-15(20)18-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,18,20)
InChIKeyZJCFSIKSFVNDLG-UHFFFAOYSA-N
XLogP2.25
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 52.25
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-oxo-2-(2-phenylethylamino)ethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 6-chloropyridine-3-carboxylate (CID 2363936) is [2-oxo-2-(2-phenylethylamino)ethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 6-chloropyridine-3-carboxylate is O=C(COC(=O)c1ccc(Cl)nc1)NCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is ZJCFSIKSFVNDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c17-14-7-6-13(10-19-14)16(21)22-11-15(20)18-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,18,20).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 6-chloropyridine-3-carboxylate?
[2-oxo-2-(2-phenylethylamino)ethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 318.76 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 2363936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).