(E)-2-[4-ethenyl-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-5-oxo-2H-pyrrol-3-yl]but-2-enenitrile

C20H25N3O3 — CID 142365606

IUPAC(E)-2-[4-ethenyl-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-5-oxo-2H-pyrrol-3-yl]but-2-enenitrile
SMILESC=CC1=C(/C(C#N)=C\C)CN(C(C(=O)N2CCCC2C=O)C(C)C)C1=O
InChIInChI=1S/C20H25N3O3/c1-5-14(10-21)17-11-23(19(25)16(17)6-2)18(13(3)4)20(26)22-9-7-8-15(22)12-24/h5-6,12-13,15,18H,2,7-9,11H2,1,3-4H3/b14-5-
InChIKeyUMEDEWWEJBCDPZ-RZNTYIFUSA-N
MW355.44 g/mol
LogP2.00
Rot. Bonds6

About (E)-2-[4-ethenyl-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-5-oxo-2H-pyrrol-3-yl]but-2-enenitrile

(E)-2-[4-ethenyl-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-5-oxo-2H-pyrrol-3-yl]but-2-enenitrile (PubChem CID 142365606) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (E)-2-[4-ethenyl-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-5-oxo-2H-pyrrol-3-yl]but-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-ethenyl-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-5-oxo-2H-pyrrol-3-yl]but-2-enenitrile
PubChem CID142365606
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(E)-2-[4-ethenyl-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-5-oxo-2H-pyrrol-3-yl]but-2-enenitrile
SMILESC=CC1=C(/C(C#N)=C\C)CN(C(C(=O)N2CCCC2C=O)C(C)C)C1=O
InChIInChI=1S/C20H25N3O3/c1-5-14(10-21)17-11-23(19(25)16(17)6-2)18(13(3)4)20(26)22-9-7-8-15(22)12-24/h5-6,12-13,15,18H,2,7-9,11H2,1,3-4H3/b14-5-
InChIKeyUMEDEWWEJBCDPZ-RZNTYIFUSA-N
XLogP2.00
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-(1-fluoroethenyl)-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
CID 153398592
1-[2-[4-ethenyl-3-[(E)-1-fluoroprop-1-enyl]-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
CID 168901431
2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanal;1-methylpyrrolidine-2-carboxamide
CID 145262011
2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanal;1-methyl-N-[(E)-2-prop-1-en-2-ylbut-2-enyl]pyrrolidine-2-carboxamide
CID 171566887
1-[2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
CID 142365158
1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3,3-dimethylbutanoyl]pyrrolidine-2-carbaldehyde
CID 142385760
1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
CID 142389421
1-[1-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]cyclopropanecarbonyl]pyrrolidine-2-carbaldehyde
CID 142407889
2-[1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-4-yl]prop-2-enenitrile
CID 142407953
1-[2-[3-(1-chloroethenyl)-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
CID 142596878
1-[2-[3-[(E)-1-chloroprop-1-enyl]-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
CID 156719578
(2S)-1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
CID 156719812

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-ethenyl-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-5-oxo-2H-pyrrol-3-yl]but-2-enenitrile?
The IUPAC name of (E)-2-[4-ethenyl-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-5-oxo-2H-pyrrol-3-yl]but-2-enenitrile (CID 142365606) is (E)-2-[4-ethenyl-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-5-oxo-2H-pyrrol-3-yl]but-2-enenitrile.
What is the SMILES notation for (E)-2-[4-ethenyl-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-5-oxo-2H-pyrrol-3-yl]but-2-enenitrile?
The canonical SMILES for (E)-2-[4-ethenyl-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-5-oxo-2H-pyrrol-3-yl]but-2-enenitrile is C=CC1=C(/C(C#N)=C\C)CN(C(C(=O)N2CCCC2C=O)C(C)C)C1=O.
What is the InChIKey of (E)-2-[4-ethenyl-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-5-oxo-2H-pyrrol-3-yl]but-2-enenitrile?
The InChIKey is UMEDEWWEJBCDPZ-RZNTYIFUSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-5-14(10-21)17-11-23(19(25)16(17)6-2)18(13(3)4)20(26)22-9-7-8-15(22)12-24/h5-6,12-13,15,18H,2,7-9,11H2,1,3-4H3/b14-5-.
What are the key properties of (E)-2-[4-ethenyl-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-5-oxo-2H-pyrrol-3-yl]but-2-enenitrile?
(E)-2-[4-ethenyl-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-5-oxo-2H-pyrrol-3-yl]but-2-enenitrile has a molecular weight of 355.44 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-ethenyl-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-5-oxo-2H-pyrrol-3-yl]but-2-enenitrile is sourced from PubChem (CID 142365606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).