1-(3,4-dimethylpyrrolidin-1-yl)-3-methylbut-3-en-1-one

C11H19NO — CID 131102209

IUPAC1-(3,4-dimethylpyrrolidin-1-yl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)N1CC(C)C(C)C1
InChIInChI=1S/C11H19NO/c1-8(2)5-11(13)12-6-9(3)10(4)7-12/h9-10H,1,5-7H2,2-4H3
InChIKeyRAWKGFXOCDJWKW-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.07
Rot. Bonds2

About 1-(3,4-dimethylpyrrolidin-1-yl)-3-methylbut-3-en-1-one

1-(3,4-dimethylpyrrolidin-1-yl)-3-methylbut-3-en-1-one (PubChem CID 131102209) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-(3,4-dimethylpyrrolidin-1-yl)-3-methylbut-3-en-1-one.

Molecular Properties

Compound Name1-(3,4-dimethylpyrrolidin-1-yl)-3-methylbut-3-en-1-one
PubChem CID131102209
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1-(3,4-dimethylpyrrolidin-1-yl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)N1CC(C)C(C)C1
InChIInChI=1S/C11H19NO/c1-8(2)5-11(13)12-6-9(3)10(4)7-12/h9-10H,1,5-7H2,2-4H3
InChIKeyRAWKGFXOCDJWKW-UHFFFAOYSA-N
XLogP2.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3,4-dimethylpyrrolidin-1-yl)-3-methylbut-3-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one
CID 130627645
1-(azetidin-1-yl)-3-methylbut-3-en-1-one
CID 155738166
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one
CID 130920541
3-chloro-1-(3,4-dimethylpyrrolidin-1-yl)propan-1-one
CID 79183317
1-(3,4-dimethylpyrrolidin-1-yl)-3-phenylpropane-1,3-dione
CID 538629
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butane-1,3-dione
CID 26026135
4-chloro-1-(3,4-dimethylpyrrolidin-1-yl)butan-1-one
CID 79184192
4-amino-1-(3,4-dimethylpyrrolidin-1-yl)pentan-1-one
CID 79181825
5-(3,4-dimethylpyrrolidin-1-yl)-3-methyl-5-oxopentanoic acid
CID 79187870
2-(1-aminocyclobutyl)-1-(3,4-dimethylpyrrolidin-1-yl)ethanone
CID 79854762
3-(2,6-dimethylmorpholin-4-yl)-3-oxopropanethioamide
CID 43120415
1-(3-bromo-4-methylpyrrolidin-1-yl)propan-1-one
CID 131185931

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylpyrrolidin-1-yl)-3-methylbut-3-en-1-one?
The IUPAC name of 1-(3,4-dimethylpyrrolidin-1-yl)-3-methylbut-3-en-1-one (CID 131102209) is 1-(3,4-dimethylpyrrolidin-1-yl)-3-methylbut-3-en-1-one.
What is the SMILES notation for 1-(3,4-dimethylpyrrolidin-1-yl)-3-methylbut-3-en-1-one?
The canonical SMILES for 1-(3,4-dimethylpyrrolidin-1-yl)-3-methylbut-3-en-1-one is C=C(C)CC(=O)N1CC(C)C(C)C1.
What is the InChIKey of 1-(3,4-dimethylpyrrolidin-1-yl)-3-methylbut-3-en-1-one?
The InChIKey is RAWKGFXOCDJWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-8(2)5-11(13)12-6-9(3)10(4)7-12/h9-10H,1,5-7H2,2-4H3.
What are the key properties of 1-(3,4-dimethylpyrrolidin-1-yl)-3-methylbut-3-en-1-one?
1-(3,4-dimethylpyrrolidin-1-yl)-3-methylbut-3-en-1-one has a molecular weight of 181.28 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylpyrrolidin-1-yl)-3-methylbut-3-en-1-one is sourced from PubChem (CID 131102209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).