3-methyl-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one

C10H17NO — CID 130627645

IUPAC3-methyl-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one
SMILESC=C(C)CC(=O)N1CCC(C)C1
InChIInChI=1S/C10H17NO/c1-8(2)6-10(12)11-5-4-9(3)7-11/h9H,1,4-7H2,2-3H3
InChIKeyARLQZGFNYWCOFX-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.82
Rot. Bonds2

About 3-methyl-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one

3-methyl-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one (PubChem CID 130627645) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 3-methyl-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one
PubChem CID130627645
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name3-methyl-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one
SMILESC=C(C)CC(=O)N1CCC(C)C1
InChIInChI=1S/C10H17NO/c1-8(2)6-10(12)11-5-4-9(3)7-11/h9H,1,4-7H2,2-3H3
InChIKeyARLQZGFNYWCOFX-UHFFFAOYSA-N
XLogP1.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one
CID 130920541
1-(3,4-dimethylpyrrolidin-1-yl)-3-methylbut-3-en-1-one
CID 131102209
3-methyl-N-(2-methylprop-2-enyl)pyrrolidine-1-carboxamide
CID 127013208
ethene;1-(3-methylpyrrolidin-1-yl)ethanone
CID 177026606
1-(azetidin-1-yl)-3-methylbut-3-en-1-one
CID 155738166
3-methyl-1-prop-1-en-2-ylpyrrolidine
CID 90249054
1-(3-methylpyrrolidin-1-yl)-3-sulfanylpropan-1-one
CID 107023837
2-methoxy-1-[(3S)-3-methylpyrrolidin-1-yl]ethanone
CID 145013525
1-(4-methylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941930
1-(3-methylpyrrolidin-1-yl)pentan-1-one
CID 68735226
2-(dimethylamino)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 131045839
1-[4-[[3-(azetidin-1-yl)-3-oxopropyl]-methylamino]piperidin-1-yl]-3-methylbut-3-en-1-one
CID 145317118

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one?
The IUPAC name of 3-methyl-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one (CID 130627645) is 3-methyl-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one.
What is the SMILES notation for 3-methyl-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one?
The canonical SMILES for 3-methyl-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one is C=C(C)CC(=O)N1CCC(C)C1.
What is the InChIKey of 3-methyl-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one?
The InChIKey is ARLQZGFNYWCOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-8(2)6-10(12)11-5-4-9(3)7-11/h9H,1,4-7H2,2-3H3.
What are the key properties of 3-methyl-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one?
3-methyl-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one has a molecular weight of 167.25 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one is sourced from PubChem (CID 130627645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).