[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C13H12BrNO5 — CID 2464659

IUPAC[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Br)o1)OCC(=O)N1CCCC1=O
InChIInChI=1S/C13H12BrNO5/c14-10-5-3-9(20-10)4-6-13(18)19-8-12(17)15-7-1-2-11(15)16/h3-6H,1-2,7-8H2/b6-4+
InChIKeyIPBZRDHMHLHFKP-GQCTYLIASA-N
MW342.14 g/mol
LogP1.75
Rot. Bonds4

About [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 2464659) has the molecular formula C13H12BrNO5 and a molecular weight of 342.14 g/mol. Its IUPAC name is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID2464659
Molecular FormulaC13H12BrNO5
Molecular Weight342.14 g/mol
Exact Mass340.99
IUPAC Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Br)o1)OCC(=O)N1CCCC1=O
InChIInChI=1S/C13H12BrNO5/c14-10-5-3-9(20-10)4-6-13(18)19-8-12(17)15-7-1-2-11(15)16/h3-6H,1-2,7-8H2/b6-4+
InChIKeyIPBZRDHMHLHFKP-GQCTYLIASA-N
XLogP1.75
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 2464659) is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is O=C(/C=C/c1ccc(Br)o1)OCC(=O)N1CCCC1=O.
What is the InChIKey of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is IPBZRDHMHLHFKP-GQCTYLIASA-N. The full InChI is InChI=1S/C13H12BrNO5/c14-10-5-3-9(20-10)4-6-13(18)19-8-12(17)15-7-1-2-11(15)16/h3-6H,1-2,7-8H2/b6-4+.
What are the key properties of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 342.14 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 [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 2464659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).