1-(3-propan-2-ylpyrrolidin-3-yl)but-3-en-1-one

C11H19NO — CID 106982083

IUPAC1-(3-propan-2-ylpyrrolidin-3-yl)but-3-en-1-one
SMILESC=CCC(=O)C1(C(C)C)CCNC1
InChIInChI=1S/C11H19NO/c1-4-5-10(13)11(9(2)3)6-7-12-8-11/h4,9,12H,1,5-8H2,2-3H3
InChIKeyDSEIBUQSKJDTRA-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.77
Rot. Bonds4

About 1-(3-propan-2-ylpyrrolidin-3-yl)but-3-en-1-one

1-(3-propan-2-ylpyrrolidin-3-yl)but-3-en-1-one (PubChem CID 106982083) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-(3-propan-2-ylpyrrolidin-3-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(3-propan-2-ylpyrrolidin-3-yl)but-3-en-1-one
PubChem CID106982083
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1-(3-propan-2-ylpyrrolidin-3-yl)but-3-en-1-one
SMILESC=CCC(=O)C1(C(C)C)CCNC1
InChIInChI=1S/C11H19NO/c1-4-5-10(13)11(9(2)3)6-7-12-8-11/h4,9,12H,1,5-8H2,2-3H3
InChIKeyDSEIBUQSKJDTRA-UHFFFAOYSA-N
XLogP1.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.77
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

1-[3-(Trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one
CID 116572732
1-[3-(Trifluoromethyl)pyrrolidin-3-yl]pent-4-en-1-one
CID 116572787
1-(Pyrrolidin-3-yl)pent-4-en-1-one
CID 68234182
1-[4-(5,5-Dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]ethanone
CID 91132978
1-(Pyrrolidin-3-yl)pent-4-en-2-one
CID 116583305
2-amino-1-[(3S,4S)-2,2-dimethyl-4-prop-2-enylpyrrolidin-3-yl]ethanone
CID 141270619
1-[(3R)-pyrrolidin-3-yl]hex-5-en-1-one
CID 141320383
3-Methyl-3-prop-2-enylazepan-4-one
CID 144239444
1-[(3S)-pyrrolidin-3-yl]pent-4-en-2-one
CID 146425669
3-Cyclopropyl-1-(3-methylpyrrolidin-3-yl)hex-5-en-2-one
CID 153378292
(2R,4S)-4-ethenyl-4,6,7-trimethyl-2-[(2R)-pyrrolidin-2-yl]octan-3-one
CID 155207170
1-Methylcyclohexa-1,3-diene;1-pyrrolidin-3-ylpropan-1-one
CID 162755703

Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-ylpyrrolidin-3-yl)but-3-en-1-one?
The IUPAC name of 1-(3-propan-2-ylpyrrolidin-3-yl)but-3-en-1-one (CID 106982083) is 1-(3-propan-2-ylpyrrolidin-3-yl)but-3-en-1-one.
What is the SMILES notation for 1-(3-propan-2-ylpyrrolidin-3-yl)but-3-en-1-one?
The canonical SMILES for 1-(3-propan-2-ylpyrrolidin-3-yl)but-3-en-1-one is C=CCC(=O)C1(C(C)C)CCNC1.
What is the InChIKey of 1-(3-propan-2-ylpyrrolidin-3-yl)but-3-en-1-one?
The InChIKey is DSEIBUQSKJDTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-4-5-10(13)11(9(2)3)6-7-12-8-11/h4,9,12H,1,5-8H2,2-3H3.
What are the key properties of 1-(3-propan-2-ylpyrrolidin-3-yl)but-3-en-1-one?
1-(3-propan-2-ylpyrrolidin-3-yl)but-3-en-1-one has a molecular weight of 181.28 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-ylpyrrolidin-3-yl)but-3-en-1-one is sourced from PubChem (CID 106982083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).