ethyl 1-(furan-2-ylmethyl)-4,5-dioxopyrrolidine-3-carboxylate

C12H13NO5 — CID 2778688

IUPACethyl 1-(furan-2-ylmethyl)-4,5-dioxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccco2)C(=O)C1=O
InChIInChI=1S/C12H13NO5/c1-2-17-12(16)9-7-13(11(15)10(9)14)6-8-4-3-5-18-8/h3-5,9H,2,6-7H2,1H3
InChIKeyYGYRGGBYAUAMKP-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.37
Rot. Bonds4

About ethyl 1-(furan-2-ylmethyl)-4,5-dioxopyrrolidine-3-carboxylate

ethyl 1-(furan-2-ylmethyl)-4,5-dioxopyrrolidine-3-carboxylate (PubChem CID 2778688) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is ethyl 1-(furan-2-ylmethyl)-4,5-dioxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(furan-2-ylmethyl)-4,5-dioxopyrrolidine-3-carboxylate
PubChem CID2778688
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Nameethyl 1-(furan-2-ylmethyl)-4,5-dioxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccco2)C(=O)C1=O
InChIInChI=1S/C12H13NO5/c1-2-17-12(16)9-7-13(11(15)10(9)14)6-8-4-3-5-18-8/h3-5,9H,2,6-7H2,1H3
InChIKeyYGYRGGBYAUAMKP-UHFFFAOYSA-N
XLogP0.37
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.37
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 1-(furan-2-ylmethyl)-4,5-dioxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-(furan-2-ylmethyl)-4,5-dioxopyrrolidine-3-carboxylate (CID 2778688) is ethyl 1-(furan-2-ylmethyl)-4,5-dioxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(furan-2-ylmethyl)-4,5-dioxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-(furan-2-ylmethyl)-4,5-dioxopyrrolidine-3-carboxylate is CCOC(=O)C1CN(Cc2ccco2)C(=O)C1=O.
What is the InChIKey of ethyl 1-(furan-2-ylmethyl)-4,5-dioxopyrrolidine-3-carboxylate?
The InChIKey is YGYRGGBYAUAMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-2-17-12(16)9-7-13(11(15)10(9)14)6-8-4-3-5-18-8/h3-5,9H,2,6-7H2,1H3.
What are the key properties of ethyl 1-(furan-2-ylmethyl)-4,5-dioxopyrrolidine-3-carboxylate?
ethyl 1-(furan-2-ylmethyl)-4,5-dioxopyrrolidine-3-carboxylate has a molecular weight of 251.24 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(furan-2-ylmethyl)-4,5-dioxopyrrolidine-3-carboxylate is sourced from PubChem (CID 2778688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).