2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanal;1-methylpyrrolidine-2-carboxamide

C19H29N3O3 — CID 145262011

IUPAC2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanal;1-methylpyrrolidine-2-carboxamide
SMILESC=CC1=C(C=C)C(=O)N(C(C=O)C(C)C)C1.CN1CCCC1C(N)=O
InChIInChI=1S/C13H17NO2.C6H12N2O/c1-5-10-7-14(12(8-15)9(3)4)13(16)11(10)6-2;1-8-4-2-3-5(8)6(7)9/h5-6,8-9,12H,1-2,7H2,3-4H3;5H,2-4H2,1H3,(H2,7,9)
InChIKeyJDOJLMJADSGMIH-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.29
Rot. Bonds6

About 2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanal;1-methylpyrrolidine-2-carboxamide

2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanal;1-methylpyrrolidine-2-carboxamide (PubChem CID 145262011) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanal;1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanal;1-methylpyrrolidine-2-carboxamide
PubChem CID145262011
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanal;1-methylpyrrolidine-2-carboxamide
SMILESC=CC1=C(C=C)C(=O)N(C(C=O)C(C)C)C1.CN1CCCC1C(N)=O
InChIInChI=1S/C13H17NO2.C6H12N2O/c1-5-10-7-14(12(8-15)9(3)4)13(16)11(10)6-2;1-8-4-2-3-5(8)6(7)9/h5-6,8-9,12H,1-2,7H2,3-4H3;5H,2-4H2,1H3,(H2,7,9)
InChIKeyJDOJLMJADSGMIH-UHFFFAOYSA-N
XLogP1.29
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
(Z,2Z)-2-(1-chloroethylidene)-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-methylhex-3-enamide
CID 88275195
(2S)-1-[2-[(2,6-dimethylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
CID 88985102
2-[(3E,4E)-4-ethylidene-2-oxo-3-prop-2-enylidenepyrrolidin-1-yl]-N-methyl-5-oxopentanamide
CID 170049159
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
ethane;2-[(3E,4E)-3-ethylidene-2-oxo-4-prop-2-enylidenepyrrolidin-1-yl]-N-methyl-5-oxopentanamide
CID 172364963
ethane;2-[(3E,4E)-3-ethylidene-2-oxo-4-prop-2-enylidenepyrrolidin-1-yl]-N-methyl-5-oxopentanamide
CID 172364997
N-methyl-2-[3-methyl-4-[(3Z,5E)-2-methylhepta-3,5-dien-3-yl]-5-oxo-2H-pyrrol-1-yl]-5-oxopentanamide
CID 175619937
2-[4-[(1Z)-buta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide;ethane
CID 177052977
1-[2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
CID 142365158

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanal;1-methylpyrrolidine-2-carboxamide?
The IUPAC name of 2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanal;1-methylpyrrolidine-2-carboxamide (CID 145262011) is 2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanal;1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanal;1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanal;1-methylpyrrolidine-2-carboxamide is C=CC1=C(C=C)C(=O)N(C(C=O)C(C)C)C1.CN1CCCC1C(N)=O.
What is the InChIKey of 2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanal;1-methylpyrrolidine-2-carboxamide?
The InChIKey is JDOJLMJADSGMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2.C6H12N2O/c1-5-10-7-14(12(8-15)9(3)4)13(16)11(10)6-2;1-8-4-2-3-5(8)6(7)9/h5-6,8-9,12H,1-2,7H2,3-4H3;5H,2-4H2,1H3,(H2,7,9).
What are the key properties of 2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanal;1-methylpyrrolidine-2-carboxamide?
2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanal;1-methylpyrrolidine-2-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanal;1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 145262011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).