1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde

C18H24N2O3 — CID 142389421

IUPAC1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
SMILESC=CC1=C(C=C)C(=O)N(C(C(=O)N2CCCC2C=O)C(C)C)C1
InChIInChI=1S/C18H24N2O3/c1-5-13-10-20(17(22)15(13)6-2)16(12(3)4)18(23)19-9-7-8-14(19)11-21/h5-6,11-12,14,16H,1-2,7-10H2,3-4H3
InChIKeyLAZIVNVZYLDGMC-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.71
Rot. Bonds6

About 1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde

1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde (PubChem CID 142389421) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
PubChem CID142389421
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
SMILESC=CC1=C(C=C)C(=O)N(C(C(=O)N2CCCC2C=O)C(C)C)C1
InChIInChI=1S/C18H24N2O3/c1-5-13-10-20(17(22)15(13)6-2)16(12(3)4)18(23)19-9-7-8-14(19)11-21/h5-6,11-12,14,16H,1-2,7-10H2,3-4H3
InChIKeyLAZIVNVZYLDGMC-UHFFFAOYSA-N
XLogP1.71
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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
N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methyl-1,2-dihydropyridine-3-carboxamide
CID 88275190
(2S)-1-(5-methylcyclopenta-1,3-diene-1-carbonyl)pyrrolidine-2-carbaldehyde
CID 89050259
2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanal;1-methylpyrrolidine-2-carboxamide
CID 145262011
N-formyl-N-[(2S)-1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbut-2-enamide
CID 146358305
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
(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
1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3,3-dimethylbutanoyl]pyrrolidine-2-carbaldehyde
CID 142385760
3-ethenyl-1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one
CID 142386068
1-[1-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]cyclopropanecarbonyl]pyrrolidine-2-carbaldehyde
CID 142407889

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of 1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde (CID 142389421) is 1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde is C=CC1=C(C=C)C(=O)N(C(C(=O)N2CCCC2C=O)C(C)C)C1.
What is the InChIKey of 1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?
The InChIKey is LAZIVNVZYLDGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-5-13-10-20(17(22)15(13)6-2)16(12(3)4)18(23)19-9-7-8-14(19)11-21/h5-6,11-12,14,16H,1-2,7-10H2,3-4H3.
What are the key properties of 1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?
1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde has a molecular weight of 316.40 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 142389421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).