3-methyl-1-pyrrolidin-3-ylbut-3-en-1-one

C9H15NO — CID 116568395

IUPAC3-methyl-1-pyrrolidin-3-ylbut-3-en-1-one
SMILESC=C(C)CC(=O)C1CCNC1
InChIInChI=1S/C9H15NO/c1-7(2)5-9(11)8-3-4-10-6-8/h8,10H,1,3-6H2,2H3
InChIKeyFVYSPAXITOTTGV-UHFFFAOYSA-N
MW153.22 g/mol
LogP1.13
Rot. Bonds3

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

3-methyl-1-pyrrolidin-3-ylbut-3-en-1-one (PubChem CID 116568395) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 3-methyl-1-pyrrolidin-3-ylbut-3-en-1-one.

Molecular Properties

Compound Name3-methyl-1-pyrrolidin-3-ylbut-3-en-1-one
PubChem CID116568395
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name3-methyl-1-pyrrolidin-3-ylbut-3-en-1-one
SMILESC=C(C)CC(=O)C1CCNC1
InChIInChI=1S/C9H15NO/c1-7(2)5-9(11)8-3-4-10-6-8/h8,10H,1,3-6H2,2H3
InChIKeyFVYSPAXITOTTGV-UHFFFAOYSA-N
XLogP1.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-[(3S)-pyrrolidin-3-yl]but-3-en-1-one
CID 165462735
3-methylidene-1-pyrrolidin-3-ylpentan-1-one
CID 116568451
2-methyl-1-[(3R)-pyrrolidin-3-yl]prop-2-en-1-one
CID 165464726
4-methyl-1-piperidin-3-ylpent-4-en-1-one
CID 114477848
4-methyl-1-piperidin-4-ylpent-4-en-1-one
CID 114477846
N-acetylpyrrolidine-3-carboxamide
CID 69120322
methyl pyrrolidine-3-carboxylate
CID 4114360
N-(3-methylbut-2-enyl)pyrrolidine-3-carboxamide
CID 106186798
5,5-dimethyl-1-pyrrolidin-3-ylhex-3-yn-1-one
CID 130478991
2-(3,5-dimethylphenyl)-1-pyrrolidin-3-ylethanone
CID 116568207
methyl 2-oxo-2-pyrrolidin-3-ylacetate
CID 69176388
N-ethyl-N-prop-2-enylpyrrolidine-3-carboxamide
CID 81490031

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-pyrrolidin-3-ylbut-3-en-1-one?
The IUPAC name of 3-methyl-1-pyrrolidin-3-ylbut-3-en-1-one (CID 116568395) is 3-methyl-1-pyrrolidin-3-ylbut-3-en-1-one.
What is the SMILES notation for 3-methyl-1-pyrrolidin-3-ylbut-3-en-1-one?
The canonical SMILES for 3-methyl-1-pyrrolidin-3-ylbut-3-en-1-one is C=C(C)CC(=O)C1CCNC1.
What is the InChIKey of 3-methyl-1-pyrrolidin-3-ylbut-3-en-1-one?
The InChIKey is FVYSPAXITOTTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-7(2)5-9(11)8-3-4-10-6-8/h8,10H,1,3-6H2,2H3.
What are the key properties of 3-methyl-1-pyrrolidin-3-ylbut-3-en-1-one?
3-methyl-1-pyrrolidin-3-ylbut-3-en-1-one has a molecular weight of 153.22 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-pyrrolidin-3-ylbut-3-en-1-one is sourced from PubChem (CID 116568395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).