diethyl (E,4E)-4-[amino(pyrrolidin-1-yl)methylidene]-2-cyanopent-2-enedioate

C15H21N3O4 — CID 14687156

IUPACdiethyl (E,4E)-4-[amino(pyrrolidin-1-yl)methylidene]-2-cyanopent-2-enedioate
SMILESCCOC(=O)/C(C#N)=C/C(C(=O)OCC)=C(/N)N1CCCC1
InChIInChI=1S/C15H21N3O4/c1-3-21-14(19)11(10-16)9-12(15(20)22-4-2)13(17)18-7-5-6-8-18/h9H,3-8,17H2,1-2H3/b11-9+,13-12+
InChIKeyNDOWTDZMHQDROQ-GNDASISDSA-N
MW307.35 g/mol
LogP0.83
Rot. Bonds6

About diethyl (E,4E)-4-[amino(pyrrolidin-1-yl)methylidene]-2-cyanopent-2-enedioate

diethyl (E,4E)-4-[amino(pyrrolidin-1-yl)methylidene]-2-cyanopent-2-enedioate (PubChem CID 14687156) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is diethyl (E,4E)-4-[amino(pyrrolidin-1-yl)methylidene]-2-cyanopent-2-enedioate.

Molecular Properties

Compound Namediethyl (E,4E)-4-[amino(pyrrolidin-1-yl)methylidene]-2-cyanopent-2-enedioate
PubChem CID14687156
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Namediethyl (E,4E)-4-[amino(pyrrolidin-1-yl)methylidene]-2-cyanopent-2-enedioate
SMILESCCOC(=O)/C(C#N)=C/C(C(=O)OCC)=C(/N)N1CCCC1
InChIInChI=1S/C15H21N3O4/c1-3-21-14(19)11(10-16)9-12(15(20)22-4-2)13(17)18-7-5-6-8-18/h9H,3-8,17H2,1-2H3/b11-9+,13-12+
InChIKeyNDOWTDZMHQDROQ-GNDASISDSA-N
XLogP0.83
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze diethyl (E,4E)-4-[amino(pyrrolidin-1-yl)methylidene]-2-cyanopent-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 (E,4E)-4-[amino(pyrrolidin-1-yl)methylidene]-2-cyanopent-2-enedioate?
The IUPAC name of diethyl (E,4E)-4-[amino(pyrrolidin-1-yl)methylidene]-2-cyanopent-2-enedioate (CID 14687156) is diethyl (E,4E)-4-[amino(pyrrolidin-1-yl)methylidene]-2-cyanopent-2-enedioate.
What is the SMILES notation for diethyl (E,4E)-4-[amino(pyrrolidin-1-yl)methylidene]-2-cyanopent-2-enedioate?
The canonical SMILES for diethyl (E,4E)-4-[amino(pyrrolidin-1-yl)methylidene]-2-cyanopent-2-enedioate is CCOC(=O)/C(C#N)=C/C(C(=O)OCC)=C(/N)N1CCCC1.
What is the InChIKey of diethyl (E,4E)-4-[amino(pyrrolidin-1-yl)methylidene]-2-cyanopent-2-enedioate?
The InChIKey is NDOWTDZMHQDROQ-GNDASISDSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-3-21-14(19)11(10-16)9-12(15(20)22-4-2)13(17)18-7-5-6-8-18/h9H,3-8,17H2,1-2H3/b11-9+,13-12+.
What are the key properties of diethyl (E,4E)-4-[amino(pyrrolidin-1-yl)methylidene]-2-cyanopent-2-enedioate?
diethyl (E,4E)-4-[amino(pyrrolidin-1-yl)methylidene]-2-cyanopent-2-enedioate has a molecular weight of 307.35 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E,4E)-4-[amino(pyrrolidin-1-yl)methylidene]-2-cyanopent-2-enedioate is sourced from PubChem (CID 14687156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).