1-pyrrolidin-3-ylbut-2-en-1-one

C8H13NO — CID 168664788

IUPAC1-pyrrolidin-3-ylbut-2-en-1-one
SMILESCC=CC(=O)C1CCNC1
InChIInChI=1S/C8H13NO/c1-2-3-8(10)7-4-5-9-6-7/h2-3,7,9H,4-6H2,1H3
InChIKeyOTLGUNKJFGBIAH-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.74
Rot. Bonds2

About 1-pyrrolidin-3-ylbut-2-en-1-one

1-pyrrolidin-3-ylbut-2-en-1-one (PubChem CID 168664788) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 1-pyrrolidin-3-ylbut-2-en-1-one.

Molecular Properties

Compound Name1-pyrrolidin-3-ylbut-2-en-1-one
PubChem CID168664788
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name1-pyrrolidin-3-ylbut-2-en-1-one
SMILESCC=CC(=O)C1CCNC1
InChIInChI=1S/C8H13NO/c1-2-3-8(10)7-4-5-9-6-7/h2-3,7,9H,4-6H2,1H3
InChIKeyOTLGUNKJFGBIAH-UHFFFAOYSA-N
XLogP0.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-but-2-en-2-yl]pyrrolidine
CID 122236928
N-[(1E,3Z)-2-pyrrolidin-3-ylpenta-1,3-dienyl]methanimine
CID 142494932
N-[(3S)-pyrrolidin-3-yl]but-2-enamide
CID 79688217
(3S)-N-methyl-N-pyrrolidin-3-ylpyrrolidine-3-carboxamide
CID 131110681
1-morpholin-2-ylbut-2-en-1-one
CID 70502586
cesium;carbanide;N,N-dimethylpyrrolidine-3-carboxamide
CID 177005866
methyl pyrrolidine-3-carboxylate
CID 4114360
(3R)-N-cyclopropyl-N-methylpyrrolidine-3-carboxamide
CID 94915741
(2R)-3-methyl-2-[methyl-[(3S)-pyrrolidine-3-carbonyl]amino]butanoic acid
CID 164886400
2-hydroxy-1-pyrrolidin-3-ylpropan-1-one
CID 91245652
2-methyl-1-[(3R)-pyrrolidin-3-yl]prop-2-en-1-one
CID 165464726
methyl 2-oxo-2-pyrrolidin-3-ylacetate
CID 69176388

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-3-ylbut-2-en-1-one?
The IUPAC name of 1-pyrrolidin-3-ylbut-2-en-1-one (CID 168664788) is 1-pyrrolidin-3-ylbut-2-en-1-one.
What is the SMILES notation for 1-pyrrolidin-3-ylbut-2-en-1-one?
The canonical SMILES for 1-pyrrolidin-3-ylbut-2-en-1-one is CC=CC(=O)C1CCNC1.
What is the InChIKey of 1-pyrrolidin-3-ylbut-2-en-1-one?
The InChIKey is OTLGUNKJFGBIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-2-3-8(10)7-4-5-9-6-7/h2-3,7,9H,4-6H2,1H3.
What are the key properties of 1-pyrrolidin-3-ylbut-2-en-1-one?
1-pyrrolidin-3-ylbut-2-en-1-one has a molecular weight of 139.20 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-3-ylbut-2-en-1-one is sourced from PubChem (CID 168664788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).