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

C18H23ClN2O3 — CID 142596878

IUPAC1-[2-[3-(1-chloroethenyl)-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
SMILESC=CC1=C(C(=C)Cl)CN(C(C(=O)N2CCCC2C=O)C(C)C)C1=O
InChIInChI=1S/C18H23ClN2O3/c1-5-14-15(12(4)19)9-21(17(14)23)16(11(2)3)18(24)20-8-6-7-13(20)10-22/h5,10-11,13,16H,1,4,6-9H2,2-3H3
InChIKeyUTFROTQRGCTTOJ-UHFFFAOYSA-N
MW350.85 g/mol
LogP2.28
Rot. Bonds6

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

1-[2-[3-(1-chloroethenyl)-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde (PubChem CID 142596878) has the molecular formula C18H23ClN2O3 and a molecular weight of 350.85 g/mol. Its IUPAC name is 1-[2-[3-(1-chloroethenyl)-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[2-[3-(1-chloroethenyl)-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
PubChem CID142596878
Molecular FormulaC18H23ClN2O3
Molecular Weight350.85 g/mol
Exact Mass350.14
IUPAC Name1-[2-[3-(1-chloroethenyl)-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
SMILESC=CC1=C(C(=C)Cl)CN(C(C(=O)N2CCCC2C=O)C(C)C)C1=O
InChIInChI=1S/C18H23ClN2O3/c1-5-14-15(12(4)19)9-21(17(14)23)16(11(2)3)18(24)20-8-6-7-13(20)10-22/h5,10-11,13,16H,1,4,6-9H2,2-3H3
InChIKeyUTFROTQRGCTTOJ-UHFFFAOYSA-N
XLogP2.28
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 52.28
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
(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
2-chloro-3-ethyl-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide
CID 88870969
(2S)-1-[(2S)-2-[(2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
CID 88984985
2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-methylcyclohexa-1,5-diene-1-carboxamide
CID 88985143
2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanal;1-methylpyrrolidine-2-carboxamide
CID 145262011
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(1-chloroethenyl)-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of 1-[2-[3-(1-chloroethenyl)-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde (CID 142596878) is 1-[2-[3-(1-chloroethenyl)-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-[2-[3-(1-chloroethenyl)-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-[2-[3-(1-chloroethenyl)-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde is C=CC1=C(C(=C)Cl)CN(C(C(=O)N2CCCC2C=O)C(C)C)C1=O.
What is the InChIKey of 1-[2-[3-(1-chloroethenyl)-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?
The InChIKey is UTFROTQRGCTTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O3/c1-5-14-15(12(4)19)9-21(17(14)23)16(11(2)3)18(24)20-8-6-7-13(20)10-22/h5,10-11,13,16H,1,4,6-9H2,2-3H3.
What are the key properties of 1-[2-[3-(1-chloroethenyl)-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?
1-[2-[3-(1-chloroethenyl)-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde has a molecular weight of 350.85 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(1-chloroethenyl)-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 142596878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).