diethyl (Z)-2-[(E)-2-pyrrolidin-1-ylprop-1-enyl]but-2-enedioate

C15H23NO4 — CID 164676347

IUPACdiethyl (Z)-2-[(E)-2-pyrrolidin-1-ylprop-1-enyl]but-2-enedioate
SMILESCCOC(=O)/C=C(/C=C(\C)N1CCCC1)C(=O)OCC
InChIInChI=1S/C15H23NO4/c1-4-19-14(17)11-13(15(18)20-5-2)10-12(3)16-8-6-7-9-16/h10-11H,4-9H2,1-3H3/b12-10+,13-11-
InChIKeyXWRCJGNMJYTRDW-FAEGWCMCSA-N
MW281.35 g/mol
LogP2.04
Rot. Bonds6

About diethyl (Z)-2-[(E)-2-pyrrolidin-1-ylprop-1-enyl]but-2-enedioate

diethyl (Z)-2-[(E)-2-pyrrolidin-1-ylprop-1-enyl]but-2-enedioate (PubChem CID 164676347) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is diethyl (Z)-2-[(E)-2-pyrrolidin-1-ylprop-1-enyl]but-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-[(E)-2-pyrrolidin-1-ylprop-1-enyl]but-2-enedioate
PubChem CID164676347
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Namediethyl (Z)-2-[(E)-2-pyrrolidin-1-ylprop-1-enyl]but-2-enedioate
SMILESCCOC(=O)/C=C(/C=C(\C)N1CCCC1)C(=O)OCC
InChIInChI=1S/C15H23NO4/c1-4-19-14(17)11-13(15(18)20-5-2)10-12(3)16-8-6-7-9-16/h10-11H,4-9H2,1-3H3/b12-10+,13-11-
InChIKeyXWRCJGNMJYTRDW-FAEGWCMCSA-N
XLogP2.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl (Z)-2-[(E)-2-pyrrolidin-1-ylprop-1-enyl]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 diethyl (Z)-2-[(E)-2-pyrrolidin-1-ylprop-1-enyl]but-2-enedioate?
The IUPAC name of diethyl (Z)-2-[(E)-2-pyrrolidin-1-ylprop-1-enyl]but-2-enedioate (CID 164676347) is diethyl (Z)-2-[(E)-2-pyrrolidin-1-ylprop-1-enyl]but-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-[(E)-2-pyrrolidin-1-ylprop-1-enyl]but-2-enedioate?
The canonical SMILES for diethyl (Z)-2-[(E)-2-pyrrolidin-1-ylprop-1-enyl]but-2-enedioate is CCOC(=O)/C=C(/C=C(\C)N1CCCC1)C(=O)OCC.
What is the InChIKey of diethyl (Z)-2-[(E)-2-pyrrolidin-1-ylprop-1-enyl]but-2-enedioate?
The InChIKey is XWRCJGNMJYTRDW-FAEGWCMCSA-N. The full InChI is InChI=1S/C15H23NO4/c1-4-19-14(17)11-13(15(18)20-5-2)10-12(3)16-8-6-7-9-16/h10-11H,4-9H2,1-3H3/b12-10+,13-11-.
What are the key properties of diethyl (Z)-2-[(E)-2-pyrrolidin-1-ylprop-1-enyl]but-2-enedioate?
diethyl (Z)-2-[(E)-2-pyrrolidin-1-ylprop-1-enyl]but-2-enedioate has a molecular weight of 281.35 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-[(E)-2-pyrrolidin-1-ylprop-1-enyl]but-2-enedioate is sourced from PubChem (CID 164676347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).