1-[1-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]cyclopropanecarbonyl]pyrrolidine-2-carbaldehyde

C18H22N2O3 — CID 142407889

IUPAC1-[1-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]cyclopropanecarbonyl]pyrrolidine-2-carbaldehyde
SMILESC=CC1=C(/C=C\C)CN(C2(C(=O)N3CCCC3C=O)CC2)C1=O
InChIInChI=1S/C18H22N2O3/c1-3-6-13-11-20(16(22)15(13)4-2)18(8-9-18)17(23)19-10-5-7-14(19)12-21/h3-4,6,12,14H,2,5,7-11H2,1H3/b6-3-
InChIKeyPGYLTKBBZVXCOA-UTCJRWHESA-N
MW314.38 g/mol
LogP1.61
Rot. Bonds5

About 1-[1-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]cyclopropanecarbonyl]pyrrolidine-2-carbaldehyde

1-[1-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]cyclopropanecarbonyl]pyrrolidine-2-carbaldehyde (PubChem CID 142407889) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-[1-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]cyclopropanecarbonyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[1-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]cyclopropanecarbonyl]pyrrolidine-2-carbaldehyde
PubChem CID142407889
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name1-[1-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]cyclopropanecarbonyl]pyrrolidine-2-carbaldehyde
SMILESC=CC1=C(/C=C\C)CN(C2(C(=O)N3CCCC3C=O)CC2)C1=O
InChIInChI=1S/C18H22N2O3/c1-3-6-13-11-20(16(22)15(13)4-2)18(8-9-18)17(23)19-10-5-7-14(19)12-21/h3-4,6,12,14H,2,5,7-11H2,1H3/b6-3-
InChIKeyPGYLTKBBZVXCOA-UTCJRWHESA-N
XLogP1.61
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.61
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

(2E,4E)-2-Methyl-1-[(S)-2-(pyrrolidine-1-carbonyl)-pyrrolidin-1-yl]-octa-2,4-dien-1-one
CID 44292388
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
1-[2-[Cyclopropylmethyl(ethyl)amino]-3-methylnona-5,7-dienoyl]pyrrolidine-2-carbaldehyde
CID 91457342
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
ethane;2-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenepyrrolidin-1-yl]-N,N-dimethyl-5-oxopentanamide
CID 172364924
ethane;2-[(3E,4E)-3-ethylidene-2-oxo-4-prop-2-enylidenepyrrolidin-1-yl]-N-methyl-5-oxopentanamide
CID 172364997
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]cyclopropanecarbonyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of 1-[1-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]cyclopropanecarbonyl]pyrrolidine-2-carbaldehyde (CID 142407889) is 1-[1-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]cyclopropanecarbonyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-[1-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]cyclopropanecarbonyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-[1-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]cyclopropanecarbonyl]pyrrolidine-2-carbaldehyde is C=CC1=C(/C=C\C)CN(C2(C(=O)N3CCCC3C=O)CC2)C1=O.
What is the InChIKey of 1-[1-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]cyclopropanecarbonyl]pyrrolidine-2-carbaldehyde?
The InChIKey is PGYLTKBBZVXCOA-UTCJRWHESA-N. The full InChI is InChI=1S/C18H22N2O3/c1-3-6-13-11-20(16(22)15(13)4-2)18(8-9-18)17(23)19-10-5-7-14(19)12-21/h3-4,6,12,14H,2,5,7-11H2,1H3/b6-3-.
What are the key properties of 1-[1-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]cyclopropanecarbonyl]pyrrolidine-2-carbaldehyde?
1-[1-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]cyclopropanecarbonyl]pyrrolidine-2-carbaldehyde has a molecular weight of 314.38 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]cyclopropanecarbonyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 142407889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).