ethane;1-propanoylpyrrolidine-2-carbaldehyde;prop-1-ene

C13H25NO2 — CID 142269082

IUPACethane;1-propanoylpyrrolidine-2-carbaldehyde;prop-1-ene
SMILESC=CC.CC.CCC(=O)N1CCCC1C=O
InChIInChI=1S/C8H13NO2.C3H6.C2H6/c1-2-8(11)9-5-3-4-7(9)6-10;1-3-2;1-2/h6-7H,2-5H2,1H3;3H,1H2,2H3;1-2H3
InChIKeyNZBJTVLIFAFPLI-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.80
Rot. Bonds2

About ethane;1-propanoylpyrrolidine-2-carbaldehyde;prop-1-ene

ethane;1-propanoylpyrrolidine-2-carbaldehyde;prop-1-ene (PubChem CID 142269082) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is ethane;1-propanoylpyrrolidine-2-carbaldehyde;prop-1-ene.

Molecular Properties

Compound Nameethane;1-propanoylpyrrolidine-2-carbaldehyde;prop-1-ene
PubChem CID142269082
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nameethane;1-propanoylpyrrolidine-2-carbaldehyde;prop-1-ene
SMILESC=CC.CC.CCC(=O)N1CCCC1C=O
InChIInChI=1S/C8H13NO2.C3H6.C2H6/c1-2-8(11)9-5-3-4-7(9)6-10;1-3-2;1-2/h6-7H,2-5H2,1H3;3H,1H2,2H3;1-2H3
InChIKeyNZBJTVLIFAFPLI-UHFFFAOYSA-N
XLogP2.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethenylazocan-1-yl)propan-1-one
CID 132518905
1-butanoylpyrrolidine-2-carbaldehyde
CID 19783440
1-(2-methylsulfanylacetyl)pyrrolidine-2-carbaldehyde
CID 14192042
1-tetradecanoylpyrrolidine-2-carbaldehyde
CID 139473494
(2S)-1-[(E)-but-2-enoyl]pyrrolidine-2-carbaldehyde
CID 101071954
1-(cyclohexanecarbonyl)pyrrolidine-2-carbaldehyde
CID 146358075
1-(2,2-dimethylbutanoyl)pyrrolidine-2-carbaldehyde
CID 88907637
1-[(2S)-2-ethenylpyrrolidin-1-yl]-3-methylbutan-1-one
CID 134571035
1-(1-ethylcyclopropanecarbonyl)pyrrolidine-2-carbaldehyde
CID 88907638
ethane;[2-(2-formylpyrrolidin-1-yl)-2-oxoethyl] cyanate;methoxymethane;2-methylpropane;propane
CID 143100876
1-(2,3-dimethylpiperidin-1-yl)propan-1-one
CID 64591825
[2-(2-formylpyrrolidin-1-yl)-2-oxoethyl] cyanate
CID 143100877

Frequently Asked Questions

What is the IUPAC name of ethane;1-propanoylpyrrolidine-2-carbaldehyde;prop-1-ene?
The IUPAC name of ethane;1-propanoylpyrrolidine-2-carbaldehyde;prop-1-ene (CID 142269082) is ethane;1-propanoylpyrrolidine-2-carbaldehyde;prop-1-ene.
What is the SMILES notation for ethane;1-propanoylpyrrolidine-2-carbaldehyde;prop-1-ene?
The canonical SMILES for ethane;1-propanoylpyrrolidine-2-carbaldehyde;prop-1-ene is C=CC.CC.CCC(=O)N1CCCC1C=O.
What is the InChIKey of ethane;1-propanoylpyrrolidine-2-carbaldehyde;prop-1-ene?
The InChIKey is NZBJTVLIFAFPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2.C3H6.C2H6/c1-2-8(11)9-5-3-4-7(9)6-10;1-3-2;1-2/h6-7H,2-5H2,1H3;3H,1H2,2H3;1-2H3.
What are the key properties of ethane;1-propanoylpyrrolidine-2-carbaldehyde;prop-1-ene?
ethane;1-propanoylpyrrolidine-2-carbaldehyde;prop-1-ene has a molecular weight of 227.35 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-propanoylpyrrolidine-2-carbaldehyde;prop-1-ene is sourced from PubChem (CID 142269082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).