ethyl 4,5-dioxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate

C13H14N2O4 — CID 23185823

IUPACethyl 4,5-dioxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccccn2)C(=O)C1=O
InChIInChI=1S/C13H14N2O4/c1-2-19-13(18)10-8-15(12(17)11(10)16)7-9-5-3-4-6-14-9/h3-6,10H,2,7-8H2,1H3
InChIKeyVHOCTWJHOWLQPJ-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.17
Rot. Bonds4

About ethyl 4,5-dioxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate

ethyl 4,5-dioxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate (PubChem CID 23185823) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is ethyl 4,5-dioxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dioxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
PubChem CID23185823
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Nameethyl 4,5-dioxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccccn2)C(=O)C1=O
InChIInChI=1S/C13H14N2O4/c1-2-19-13(18)10-8-15(12(17)11(10)16)7-9-5-3-4-6-14-9/h3-6,10H,2,7-8H2,1H3
InChIKeyVHOCTWJHOWLQPJ-UHFFFAOYSA-N
XLogP0.17
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dioxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 4,5-dioxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate (CID 23185823) is ethyl 4,5-dioxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dioxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 4,5-dioxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate is CCOC(=O)C1CN(Cc2ccccn2)C(=O)C1=O.
What is the InChIKey of ethyl 4,5-dioxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate?
The InChIKey is VHOCTWJHOWLQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-2-19-13(18)10-8-15(12(17)11(10)16)7-9-5-3-4-6-14-9/h3-6,10H,2,7-8H2,1H3.
What are the key properties of ethyl 4,5-dioxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate?
ethyl 4,5-dioxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate has a molecular weight of 262.26 g/mol, XLogP of 0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dioxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 23185823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).