1-acetylpyrrolidine-3-carbaldehyde

C7H11NO2 — CID 20758845

IUPAC1-acetylpyrrolidine-3-carbaldehyde
SMILESCC(=O)N1CCC(C=O)C1
InChIInChI=1S/C7H11NO2/c1-6(10)8-3-2-7(4-8)5-9/h5,7H,2-4H2,1H3
InChIKeyCPNWBLATBKISDJ-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.05
Rot. Bonds1

About 1-acetylpyrrolidine-3-carbaldehyde

1-acetylpyrrolidine-3-carbaldehyde (PubChem CID 20758845) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 1-acetylpyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name1-acetylpyrrolidine-3-carbaldehyde
PubChem CID20758845
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name1-acetylpyrrolidine-3-carbaldehyde
SMILESCC(=O)N1CCC(C=O)C1
InChIInChI=1S/C7H11NO2/c1-6(10)8-3-2-7(4-8)5-9/h5,7H,2-4H2,1H3
InChIKeyCPNWBLATBKISDJ-UHFFFAOYSA-N
XLogP0.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-acetylpyrrolidine-3-carbaldehyde?
The IUPAC name of 1-acetylpyrrolidine-3-carbaldehyde (CID 20758845) is 1-acetylpyrrolidine-3-carbaldehyde.
What is the SMILES notation for 1-acetylpyrrolidine-3-carbaldehyde?
The canonical SMILES for 1-acetylpyrrolidine-3-carbaldehyde is CC(=O)N1CCC(C=O)C1.
What is the InChIKey of 1-acetylpyrrolidine-3-carbaldehyde?
The InChIKey is CPNWBLATBKISDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-6(10)8-3-2-7(4-8)5-9/h5,7H,2-4H2,1H3.
What are the key properties of 1-acetylpyrrolidine-3-carbaldehyde?
1-acetylpyrrolidine-3-carbaldehyde has a molecular weight of 141.17 g/mol, XLogP of 0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetylpyrrolidine-3-carbaldehyde is sourced from PubChem (CID 20758845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).