3-methyl-4-pyrrolidin-2-ylbut-3-en-2-one

C9H15NO — CID 57031808

IUPAC3-methyl-4-pyrrolidin-2-ylbut-3-en-2-one
SMILESCC(=O)C(C)=CC1CCCN1
InChIInChI=1S/C9H15NO/c1-7(8(2)11)6-9-4-3-5-10-9/h6,9-10H,3-5H2,1-2H3
InChIKeyLQZMPBYQEGTNPJ-UHFFFAOYSA-N
MW153.22 g/mol
LogP1.27
Rot. Bonds2

About 3-methyl-4-pyrrolidin-2-ylbut-3-en-2-one

3-methyl-4-pyrrolidin-2-ylbut-3-en-2-one (PubChem CID 57031808) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 3-methyl-4-pyrrolidin-2-ylbut-3-en-2-one.

Molecular Properties

Compound Name3-methyl-4-pyrrolidin-2-ylbut-3-en-2-one
PubChem CID57031808
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name3-methyl-4-pyrrolidin-2-ylbut-3-en-2-one
SMILESCC(=O)C(C)=CC1CCCN1
InChIInChI=1S/C9H15NO/c1-7(8(2)11)6-9-4-3-5-10-9/h6,9-10H,3-5H2,1-2H3
InChIKeyLQZMPBYQEGTNPJ-UHFFFAOYSA-N
XLogP1.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.27
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

Anatoxin A
CID 3034748
1-(9-Azabicyclo(4.2.1)non-2-en-2-yl)ethanone
CID 431734
1-(8-Azabicyclo[3.2.1]oct-2-en-2-yl)ethanone
CID 578833
(-)-Norferruginine
CID 10888091
1-[(1R,5S)-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethan-1-one
CID 11332920
1-[(1S,6S)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethanone
CID 185149
1-[(6S)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethanone
CID 23425203
5-[(2R)-4,4-difluoropyrrolidin-2-yl]-4-methylpent-3-en-2-one
CID 173521870
(E)-4-(4-fluoropyrrolidin-2-yl)but-3-en-2-one
CID 177231272
(E)-4-[(2R,4S)-4-fluoropyrrolidin-2-yl]but-3-en-2-one
CID 177231878
1-(8-Azabicyclo[3.2.1]oct-2-en-2-yl)propan-1-one
CID 53731402
3,3,7,9-Tetramethyl-2-azaspiro[4.5]deca-6,9-dien-8-one
CID 129758776

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-pyrrolidin-2-ylbut-3-en-2-one?
The IUPAC name of 3-methyl-4-pyrrolidin-2-ylbut-3-en-2-one (CID 57031808) is 3-methyl-4-pyrrolidin-2-ylbut-3-en-2-one.
What is the SMILES notation for 3-methyl-4-pyrrolidin-2-ylbut-3-en-2-one?
The canonical SMILES for 3-methyl-4-pyrrolidin-2-ylbut-3-en-2-one is CC(=O)C(C)=CC1CCCN1.
What is the InChIKey of 3-methyl-4-pyrrolidin-2-ylbut-3-en-2-one?
The InChIKey is LQZMPBYQEGTNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-7(8(2)11)6-9-4-3-5-10-9/h6,9-10H,3-5H2,1-2H3.
What are the key properties of 3-methyl-4-pyrrolidin-2-ylbut-3-en-2-one?
3-methyl-4-pyrrolidin-2-ylbut-3-en-2-one has a molecular weight of 153.22 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-pyrrolidin-2-ylbut-3-en-2-one is sourced from PubChem (CID 57031808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).