1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde

C18H22N2O3 — CID 142365191

IUPAC1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde
SMILESCC(C)C(C(=O)N1CCCC1C=O)N1Cc2ccccc2C1=O
InChIInChI=1S/C18H22N2O3/c1-12(2)16(18(23)19-9-5-7-14(19)11-21)20-10-13-6-3-4-8-15(13)17(20)22/h3-4,6,8,11-12,14,16H,5,7,9-10H2,1-2H3
InChIKeyYNASXDNMQSJZPT-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.86
Rot. Bonds4

About 1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde

1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde (PubChem CID 142365191) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde
PubChem CID142365191
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde
SMILESCC(C)C(C(=O)N1CCCC1C=O)N1Cc2ccccc2C1=O
InChIInChI=1S/C18H22N2O3/c1-12(2)16(18(23)19-9-5-7-14(19)11-21)20-10-13-6-3-4-8-15(13)17(20)22/h3-4,6,8,11-12,14,16H,5,7,9-10H2,1-2H3
InChIKeyYNASXDNMQSJZPT-UHFFFAOYSA-N
XLogP1.86
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.86
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

2-[(2R)-3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one
CID 155954386
2-(3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-3H-isoindol-1-one
CID 20905674
methyl 2-[1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]piperidin-4-yl]acetate
CID 71828292
N-[[4-(4-bromo-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 168901734
(2S,4R)-N-[(4-cyclopentylphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 122529052
2-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]-3H-isoindol-1-one
CID 167512708
2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclopentylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
CID 157099792
(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide
CID 122529185
(2S)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 129490780
(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 122529206
(2S)-N-[(1S)-1-[2-iodo-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 167039271
(2S)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688670

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of 1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde (CID 142365191) is 1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde is CC(C)C(C(=O)N1CCCC1C=O)N1Cc2ccccc2C1=O.
What is the InChIKey of 1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde?
The InChIKey is YNASXDNMQSJZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-12(2)16(18(23)19-9-5-7-14(19)11-21)20-10-13-6-3-4-8-15(13)17(20)22/h3-4,6,8,11-12,14,16H,5,7,9-10H2,1-2H3.
What are the key properties of 1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde?
1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde has a molecular weight of 314.38 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 142365191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).