dimethyl (E)-2-(4-prop-2-enylpiperazin-1-yl)but-2-enedioate

C13H20N2O4 — CID 101413418

IUPACdimethyl (E)-2-(4-prop-2-enylpiperazin-1-yl)but-2-enedioate
SMILESC=CCN1CCN(/C(=C/C(=O)OC)C(=O)OC)CC1
InChIInChI=1S/C13H20N2O4/c1-4-5-14-6-8-15(9-7-14)11(13(17)19-3)10-12(16)18-2/h4,10H,1,5-9H2,2-3H3/b11-10+
InChIKeyOXUWCTFORVUWKP-ZHACJKMWSA-N
MW268.31 g/mol
LogP0.02
Rot. Bonds5

About dimethyl (E)-2-(4-prop-2-enylpiperazin-1-yl)but-2-enedioate

dimethyl (E)-2-(4-prop-2-enylpiperazin-1-yl)but-2-enedioate (PubChem CID 101413418) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is dimethyl (E)-2-(4-prop-2-enylpiperazin-1-yl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(4-prop-2-enylpiperazin-1-yl)but-2-enedioate
PubChem CID101413418
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Namedimethyl (E)-2-(4-prop-2-enylpiperazin-1-yl)but-2-enedioate
SMILESC=CCN1CCN(/C(=C/C(=O)OC)C(=O)OC)CC1
InChIInChI=1S/C13H20N2O4/c1-4-5-14-6-8-15(9-7-14)11(13(17)19-3)10-12(16)18-2/h4,10H,1,5-9H2,2-3H3/b11-10+
InChIKeyOXUWCTFORVUWKP-ZHACJKMWSA-N
XLogP0.02
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (E)-2-(4-prop-2-enylpiperazin-1-yl)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 dimethyl (E)-2-(4-prop-2-enylpiperazin-1-yl)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(4-prop-2-enylpiperazin-1-yl)but-2-enedioate (CID 101413418) is dimethyl (E)-2-(4-prop-2-enylpiperazin-1-yl)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(4-prop-2-enylpiperazin-1-yl)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(4-prop-2-enylpiperazin-1-yl)but-2-enedioate is C=CCN1CCN(/C(=C/C(=O)OC)C(=O)OC)CC1.
What is the InChIKey of dimethyl (E)-2-(4-prop-2-enylpiperazin-1-yl)but-2-enedioate?
The InChIKey is OXUWCTFORVUWKP-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-4-5-14-6-8-15(9-7-14)11(13(17)19-3)10-12(16)18-2/h4,10H,1,5-9H2,2-3H3/b11-10+.
What are the key properties of dimethyl (E)-2-(4-prop-2-enylpiperazin-1-yl)but-2-enedioate?
dimethyl (E)-2-(4-prop-2-enylpiperazin-1-yl)but-2-enedioate has a molecular weight of 268.31 g/mol, XLogP of 0.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(4-prop-2-enylpiperazin-1-yl)but-2-enedioate is sourced from PubChem (CID 101413418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).