1-butanoylpyrrolidine-2-carbaldehyde

C9H15NO2 — CID 19783440

IUPAC1-butanoylpyrrolidine-2-carbaldehyde
SMILESCCCC(=O)N1CCCC1C=O
InChIInChI=1S/C9H15NO2/c1-2-4-9(12)10-6-3-5-8(10)7-11/h7-8H,2-6H2,1H3
InChIKeyWGIGNSZPTXFXEI-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.98
Rot. Bonds3

About 1-butanoylpyrrolidine-2-carbaldehyde

1-butanoylpyrrolidine-2-carbaldehyde (PubChem CID 19783440) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 1-butanoylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-butanoylpyrrolidine-2-carbaldehyde
PubChem CID19783440
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name1-butanoylpyrrolidine-2-carbaldehyde
SMILESCCCC(=O)N1CCCC1C=O
InChIInChI=1S/C9H15NO2/c1-2-4-9(12)10-6-3-5-8(10)7-11/h7-8H,2-6H2,1H3
InChIKeyWGIGNSZPTXFXEI-UHFFFAOYSA-N
XLogP0.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-tetradecanoylpyrrolidine-2-carbaldehyde
CID 139473494
1-butanoylpyrrolidine-2-carbaldehyde;1-methylpyrrolidine-2-carboxamide
CID 172597996
1-[2-(cyclopropylidenemethyl)pyrrolidin-1-yl]butan-1-one
CID 143611044
1-(2-methylsulfanylacetyl)pyrrolidine-2-carbaldehyde
CID 14192042
ethane;1-propanoylpyrrolidine-2-carbaldehyde;prop-1-ene
CID 142269082
1-(2-ethylpyrrolidin-1-yl)butan-1-one
CID 63083979
1-(2-aminopyrrolidin-1-yl)butan-1-one
CID 138613238
butyl 2-formylpyrrolidine-1-carboxylate
CID 54059986
[2-(2-formylpyrrolidin-1-yl)-2-oxoethyl] cyanate
CID 143100877
1-(2,2-dimethylbutanoyl)pyrrolidine-2-carbaldehyde
CID 88907637
(2S)-1-[(E)-but-2-enoyl]pyrrolidine-2-carbaldehyde
CID 101071954
(1-deuterio-2-methylpropan-2-yl) (2S)-2-formylpyrrolidine-1-carboxylate
CID 141124477

Frequently Asked Questions

What is the IUPAC name of 1-butanoylpyrrolidine-2-carbaldehyde?
The IUPAC name of 1-butanoylpyrrolidine-2-carbaldehyde (CID 19783440) is 1-butanoylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-butanoylpyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-butanoylpyrrolidine-2-carbaldehyde is CCCC(=O)N1CCCC1C=O.
What is the InChIKey of 1-butanoylpyrrolidine-2-carbaldehyde?
The InChIKey is WGIGNSZPTXFXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-4-9(12)10-6-3-5-8(10)7-11/h7-8H,2-6H2,1H3.
What are the key properties of 1-butanoylpyrrolidine-2-carbaldehyde?
1-butanoylpyrrolidine-2-carbaldehyde has a molecular weight of 169.22 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanoylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 19783440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).