benzyl 4-(2-oxo-2-pyridin-3-ylacetyl)piperazine-1-carboxylate

C19H19N3O4 — CID 53383792

IUPACbenzyl 4-(2-oxo-2-pyridin-3-ylacetyl)piperazine-1-carboxylate
SMILESO=C(C(=O)N1CCN(C(=O)OCc2ccccc2)CC1)c1cccnc1
InChIInChI=1S/C19H19N3O4/c23-17(16-7-4-8-20-13-16)18(24)21-9-11-22(12-10-21)19(25)26-14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2
InChIKeyPUYPJRMBSOUBNQ-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.75
Rot. Bonds4

About benzyl 4-(2-oxo-2-pyridin-3-ylacetyl)piperazine-1-carboxylate

benzyl 4-(2-oxo-2-pyridin-3-ylacetyl)piperazine-1-carboxylate (PubChem CID 53383792) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is benzyl 4-(2-oxo-2-pyridin-3-ylacetyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-oxo-2-pyridin-3-ylacetyl)piperazine-1-carboxylate
PubChem CID53383792
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Namebenzyl 4-(2-oxo-2-pyridin-3-ylacetyl)piperazine-1-carboxylate
SMILESO=C(C(=O)N1CCN(C(=O)OCc2ccccc2)CC1)c1cccnc1
InChIInChI=1S/C19H19N3O4/c23-17(16-7-4-8-20-13-16)18(24)21-9-11-22(12-10-21)19(25)26-14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2
InChIKeyPUYPJRMBSOUBNQ-UHFFFAOYSA-N
XLogP1.75
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-oxo-2-pyridin-3-ylacetyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(2-oxo-2-pyridin-3-ylacetyl)piperazine-1-carboxylate (CID 53383792) is benzyl 4-(2-oxo-2-pyridin-3-ylacetyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(2-oxo-2-pyridin-3-ylacetyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(2-oxo-2-pyridin-3-ylacetyl)piperazine-1-carboxylate is O=C(C(=O)N1CCN(C(=O)OCc2ccccc2)CC1)c1cccnc1.
What is the InChIKey of benzyl 4-(2-oxo-2-pyridin-3-ylacetyl)piperazine-1-carboxylate?
The InChIKey is PUYPJRMBSOUBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c23-17(16-7-4-8-20-13-16)18(24)21-9-11-22(12-10-21)19(25)26-14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2.
What are the key properties of benzyl 4-(2-oxo-2-pyridin-3-ylacetyl)piperazine-1-carboxylate?
benzyl 4-(2-oxo-2-pyridin-3-ylacetyl)piperazine-1-carboxylate has a molecular weight of 353.38 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-oxo-2-pyridin-3-ylacetyl)piperazine-1-carboxylate is sourced from PubChem (CID 53383792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).