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

C19H25FN2O3 — CID 153398592

IUPAC1-[2-[4-(1-fluoroethenyl)-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
SMILESC=C(F)C1=C(/C=C\C)CN(C(C(=O)N2CCCC2C=O)C(C)C)C1=O
InChIInChI=1S/C19H25FN2O3/c1-5-7-14-10-22(18(24)16(14)13(4)20)17(12(2)3)19(25)21-9-6-8-15(21)11-23/h5,7,11-12,15,17H,4,6,8-10H2,1-3H3/b7-5-
InChIKeyFWHMQEOBSYYJFE-ALCCZGGFSA-N
MW348.42 g/mol
LogP2.40
Rot. Bonds6

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

1-[2-[4-(1-fluoroethenyl)-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde (PubChem CID 153398592) has the molecular formula C19H25FN2O3 and a molecular weight of 348.42 g/mol. Its IUPAC name is 1-[2-[4-(1-fluoroethenyl)-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[2-[4-(1-fluoroethenyl)-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
PubChem CID153398592
Molecular FormulaC19H25FN2O3
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC Name1-[2-[4-(1-fluoroethenyl)-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
SMILESC=C(F)C1=C(/C=C\C)CN(C(C(=O)N2CCCC2C=O)C(C)C)C1=O
InChIInChI=1S/C19H25FN2O3/c1-5-7-14-10-22(18(24)16(14)13(4)20)17(12(2)3)19(25)21-9-6-8-15(21)11-23/h5,7,11-12,15,17H,4,6,8-10H2,1-3H3/b7-5-
InChIKeyFWHMQEOBSYYJFE-ALCCZGGFSA-N
XLogP2.40
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.40
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
4-amino-2-fluoro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
CID 88274952
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
(2S)-1-(5-methylcyclopenta-1,3-diene-1-carbonyl)pyrrolidine-2-carbaldehyde
CID 89050259
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-[(3E,4E)-3-ethylidene-2-methyl-5-oxo-4-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-1-yl]-N-methyl-5-oxopentanamide;fluoromethane
CID 163222634
fluoromethane;N-methyl-2-[(3E)-2-methyl-3-[(Z)-2-methylhex-4-en-3-ylidene]-4-methylidene-5-oxopyrrolidin-1-yl]-5-oxopentanamide
CID 163222697
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
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 1-[2-[4-(1-fluoroethenyl)-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of 1-[2-[4-(1-fluoroethenyl)-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde (CID 153398592) is 1-[2-[4-(1-fluoroethenyl)-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-[2-[4-(1-fluoroethenyl)-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-[2-[4-(1-fluoroethenyl)-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde is C=C(F)C1=C(/C=C\C)CN(C(C(=O)N2CCCC2C=O)C(C)C)C1=O.
What is the InChIKey of 1-[2-[4-(1-fluoroethenyl)-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?
The InChIKey is FWHMQEOBSYYJFE-ALCCZGGFSA-N. The full InChI is InChI=1S/C19H25FN2O3/c1-5-7-14-10-22(18(24)16(14)13(4)20)17(12(2)3)19(25)21-9-6-8-15(21)11-23/h5,7,11-12,15,17H,4,6,8-10H2,1-3H3/b7-5-.
What are the key properties of 1-[2-[4-(1-fluoroethenyl)-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?
1-[2-[4-(1-fluoroethenyl)-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde has a molecular weight of 348.42 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(1-fluoroethenyl)-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 153398592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).