1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate

C15H13NO5 — CID 122487342

IUPAC1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate
SMILESC=C1CC(OC(=O)/C=C/C(=O)Oc2ccccc2)C(=O)N1
InChIInChI=1S/C15H13NO5/c1-10-9-12(15(19)16-10)21-14(18)8-7-13(17)20-11-5-3-2-4-6-11/h2-8,12H,1,9H2,(H,16,19)/b8-7+
InChIKeyUVTVMDQGETXXSE-BQYQJAHWSA-N
MW287.27 g/mol
LogP1.09
Rot. Bonds4

About 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate

1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate (PubChem CID 122487342) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate
PubChem CID122487342
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate
SMILESC=C1CC(OC(=O)/C=C/C(=O)Oc2ccccc2)C(=O)N1
InChIInChI=1S/C15H13NO5/c1-10-9-12(15(19)16-10)21-14(18)8-7-13(17)20-11-5-3-2-4-6-11/h2-8,12H,1,9H2,(H,16,19)/b8-7+
InChIKeyUVTVMDQGETXXSE-BQYQJAHWSA-N
XLogP1.09
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate?
The IUPAC name of 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate (CID 122487342) is 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate?
The canonical SMILES for 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate is C=C1CC(OC(=O)/C=C/C(=O)Oc2ccccc2)C(=O)N1.
What is the InChIKey of 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate?
The InChIKey is UVTVMDQGETXXSE-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H13NO5/c1-10-9-12(15(19)16-10)21-14(18)8-7-13(17)20-11-5-3-2-4-6-11/h2-8,12H,1,9H2,(H,16,19)/b8-7+.
What are the key properties of 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate?
1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate has a molecular weight of 287.27 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate is sourced from PubChem (CID 122487342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).