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'}

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Related Compounds

diethyl 4-[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-2-cyanopent-2-enedioate
CID 3842366
ethyl (E,2Z)-4-cyano-2-[ethoxy(hydroxy)methylidene]-5-imino-5-pyrrolidin-1-ylpent-3-enoate
CID 135703679
diethyl 2-cyano-4-methylidenepent-2-enedioate
CID 123187028
ethyl (E)-2-cyano-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoate
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CID 68868890
ethyl (2E)-2-cyano-4-methoxysulfonylpenta-2,4-dienoate
CID 89441085
ethyl (Z)-3-butylsulfanyl-2-cyanoprop-2-enoate
CID 88722486
ethyl 3-butylsulfanyl-2-cyanoprop-2-enoate
CID 71429427
ethyl (E)-3-(2-aminocyclopenten-1-yl)-2-cyanoprop-2-enoate
CID 13194075
ethyl (2E,4Z)-2-cyano-4-methyl-5-thiocyanatohepta-2,4-dienoate
CID 5373948
ethyl 2-cyano-3-(cyclohexylamino)prop-2-enoate
CID 75266542
ethyl (E)-2-cyano-3-nitroprop-2-enoate
CID 21234990

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).