ethyl (E,2Z)-4-cyano-2-[ethoxy(hydroxy)methylidene]-5-imino-5-pyrrolidin-1-ylpent-3-enoate

C15H21N3O4 — CID 135703679

IUPACethyl (E,2Z)-4-cyano-2-[ethoxy(hydroxy)methylidene]-5-imino-5-pyrrolidin-1-ylpent-3-enoate
SMILES[H]/N=C(C(\C#N)=C\C(C(=O)OCC)=C(/O)OCC)/N1CCCC1
InChIInChI=1S/C15H21N3O4/c1-3-21-14(19)12(15(20)22-4-2)9-11(10-16)13(17)18-7-5-6-8-18/h9,17,19H,3-8H2,1-2H3/b11-9+,14-12-,17-13+
InChIKeyJAXIDJCCWQIGNX-MJIAXKFJSA-N
MW307.35 g/mol
LogP1.88
Rot. Bonds6

About ethyl (E,2Z)-4-cyano-2-[ethoxy(hydroxy)methylidene]-5-imino-5-pyrrolidin-1-ylpent-3-enoate

ethyl (E,2Z)-4-cyano-2-[ethoxy(hydroxy)methylidene]-5-imino-5-pyrrolidin-1-ylpent-3-enoate (PubChem CID 135703679) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl (E,2Z)-4-cyano-2-[ethoxy(hydroxy)methylidene]-5-imino-5-pyrrolidin-1-ylpent-3-enoate.

Molecular Properties

Compound Nameethyl (E,2Z)-4-cyano-2-[ethoxy(hydroxy)methylidene]-5-imino-5-pyrrolidin-1-ylpent-3-enoate
PubChem CID135703679
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Nameethyl (E,2Z)-4-cyano-2-[ethoxy(hydroxy)methylidene]-5-imino-5-pyrrolidin-1-ylpent-3-enoate
SMILES[H]/N=C(C(\C#N)=C\C(C(=O)OCC)=C(/O)OCC)/N1CCCC1
InChIInChI=1S/C15H21N3O4/c1-3-21-14(19)12(15(20)22-4-2)9-11(10-16)13(17)18-7-5-6-8-18/h9,17,19H,3-8H2,1-2H3/b11-9+,14-12-,17-13+
InChIKeyJAXIDJCCWQIGNX-MJIAXKFJSA-N
XLogP1.88
TPSA106.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl (E,4E)-4-[amino(pyrrolidin-1-yl)methylidene]-2-cyanopent-2-enedioate
CID 14687156
ethyl 4-[(2Z,4E)-2-cyano-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienimidoyl]piperazine-1-carboxylate
CID 135465561
ethyl 5-[(E)-2-cyano-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate
CID 135678642
diethyl 4-[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]-2-cyanopent-2-enedioate
CID 3842366
(Z)-N-(4-chlorophenyl)-3-ethoxy-3-hydroxy-2-(pyrrolidine-1-carboximidoyl)prop-2-enamide
CID 135426606
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
CID 166403515
ethyl 2-cyano-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-2-enoate
CID 71900689
ethyl (Z)-2-cyano-3-(1-methylcyclopropyl)prop-2-enoate
CID 68868890
(E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile
CID 134606886
cis-(1R,2S)-2-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
CID 68938411
ethyl (Z)-3-butylsulfanyl-2-cyanoprop-2-enoate
CID 88722486

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2Z)-4-cyano-2-[ethoxy(hydroxy)methylidene]-5-imino-5-pyrrolidin-1-ylpent-3-enoate?
The IUPAC name of ethyl (E,2Z)-4-cyano-2-[ethoxy(hydroxy)methylidene]-5-imino-5-pyrrolidin-1-ylpent-3-enoate (CID 135703679) is ethyl (E,2Z)-4-cyano-2-[ethoxy(hydroxy)methylidene]-5-imino-5-pyrrolidin-1-ylpent-3-enoate.
What is the SMILES notation for ethyl (E,2Z)-4-cyano-2-[ethoxy(hydroxy)methylidene]-5-imino-5-pyrrolidin-1-ylpent-3-enoate?
The canonical SMILES for ethyl (E,2Z)-4-cyano-2-[ethoxy(hydroxy)methylidene]-5-imino-5-pyrrolidin-1-ylpent-3-enoate is [H]/N=C(C(\C#N)=C\C(C(=O)OCC)=C(/O)OCC)/N1CCCC1.
What is the InChIKey of ethyl (E,2Z)-4-cyano-2-[ethoxy(hydroxy)methylidene]-5-imino-5-pyrrolidin-1-ylpent-3-enoate?
The InChIKey is JAXIDJCCWQIGNX-MJIAXKFJSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-3-21-14(19)12(15(20)22-4-2)9-11(10-16)13(17)18-7-5-6-8-18/h9,17,19H,3-8H2,1-2H3/b11-9+,14-12-,17-13+.
What are the key properties of ethyl (E,2Z)-4-cyano-2-[ethoxy(hydroxy)methylidene]-5-imino-5-pyrrolidin-1-ylpent-3-enoate?
ethyl (E,2Z)-4-cyano-2-[ethoxy(hydroxy)methylidene]-5-imino-5-pyrrolidin-1-ylpent-3-enoate has a molecular weight of 307.35 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2Z)-4-cyano-2-[ethoxy(hydroxy)methylidene]-5-imino-5-pyrrolidin-1-ylpent-3-enoate is sourced from PubChem (CID 135703679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).