[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate

C20H21ClN2O3 — CID 2355346

IUPAC[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cccnc1Cl
InChIInChI=1S/C20H21ClN2O3/c21-19-17(7-4-10-22-19)20(25)26-14-18(24)23-11-8-16(9-12-23)13-15-5-2-1-3-6-15/h1-7,10,16H,8-9,11-14H2
InChIKeyIJHPQDXBUMLOQF-UHFFFAOYSA-N
MW372.85 g/mol
LogP3.37
Rot. Bonds5

About [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 2355346) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID2355346
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cccnc1Cl
InChIInChI=1S/C20H21ClN2O3/c21-19-17(7-4-10-22-19)20(25)26-14-18(24)23-11-8-16(9-12-23)13-15-5-2-1-3-6-15/h1-7,10,16H,8-9,11-14H2
InChIKeyIJHPQDXBUMLOQF-UHFFFAOYSA-N
XLogP3.37
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.37
H-Bond Donors ≤ 50
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-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 2355346) is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate is O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cccnc1Cl.
What is the InChIKey of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is IJHPQDXBUMLOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c21-19-17(7-4-10-22-19)20(25)26-14-18(24)23-11-8-16(9-12-23)13-15-5-2-1-3-6-15/h1-7,10,16H,8-9,11-14H2.
What are the key properties of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 372.85 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2355346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).