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

C19H25ClN2O3 — CID 156719578

IUPAC1-[2-[3-[(E)-1-chloroprop-1-enyl]-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
SMILESC=CC1=C(/C(Cl)=C\C)CN(C(C(=O)N2CCCC2C=O)C(C)C)C1=O
InChIInChI=1S/C19H25ClN2O3/c1-5-14-15(16(20)6-2)10-22(18(14)24)17(12(3)4)19(25)21-9-7-8-13(21)11-23/h5-6,11-13,17H,1,7-10H2,2-4H3/b16-6+
InChIKeyHIEQBLQNDWUFKL-OMCISZLKSA-N
MW364.87 g/mol
LogP2.67
Rot. Bonds6

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

1-[2-[3-[(E)-1-chloroprop-1-enyl]-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde (PubChem CID 156719578) has the molecular formula C19H25ClN2O3 and a molecular weight of 364.87 g/mol. Its IUPAC name is 1-[2-[3-[(E)-1-chloroprop-1-enyl]-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[2-[3-[(E)-1-chloroprop-1-enyl]-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
PubChem CID156719578
Molecular FormulaC19H25ClN2O3
Molecular Weight364.87 g/mol
Exact Mass364.16
IUPAC Name1-[2-[3-[(E)-1-chloroprop-1-enyl]-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
SMILESC=CC1=C(/C(Cl)=C\C)CN(C(C(=O)N2CCCC2C=O)C(C)C)C1=O
InChIInChI=1S/C19H25ClN2O3/c1-5-14-15(16(20)6-2)10-22(18(14)24)17(12(3)4)19(25)21-9-7-8-13(21)11-23/h5-6,11-13,17H,1,7-10H2,2-4H3/b16-6+
InChIKeyHIEQBLQNDWUFKL-OMCISZLKSA-N
XLogP2.67
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.87
LogP ≤ 52.67
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
4-amino-2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
CID 88275200
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
(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
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(E)-1-chloroprop-1-enyl]-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of 1-[2-[3-[(E)-1-chloroprop-1-enyl]-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde (CID 156719578) is 1-[2-[3-[(E)-1-chloroprop-1-enyl]-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-[2-[3-[(E)-1-chloroprop-1-enyl]-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-[2-[3-[(E)-1-chloroprop-1-enyl]-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde is C=CC1=C(/C(Cl)=C\C)CN(C(C(=O)N2CCCC2C=O)C(C)C)C1=O.
What is the InChIKey of 1-[2-[3-[(E)-1-chloroprop-1-enyl]-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?
The InChIKey is HIEQBLQNDWUFKL-OMCISZLKSA-N. The full InChI is InChI=1S/C19H25ClN2O3/c1-5-14-15(16(20)6-2)10-22(18(14)24)17(12(3)4)19(25)21-9-7-8-13(21)11-23/h5-6,11-13,17H,1,7-10H2,2-4H3/b16-6+.
What are the key properties of 1-[2-[3-[(E)-1-chloroprop-1-enyl]-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?
1-[2-[3-[(E)-1-chloroprop-1-enyl]-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde has a molecular weight of 364.87 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(E)-1-chloroprop-1-enyl]-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 156719578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).