3-acetyl-3-(3-oxobutyl)-1-prop-2-enylpiperidin-2-one

C14H21NO3 — CID 46197601

IUPAC3-acetyl-3-(3-oxobutyl)-1-prop-2-enylpiperidin-2-one
SMILESC=CCN1CCCC(CCC(C)=O)(C(C)=O)C1=O
InChIInChI=1S/C14H21NO3/c1-4-9-15-10-5-7-14(12(3)17,13(15)18)8-6-11(2)16/h4H,1,5-10H2,2-3H3
InChIKeySOTVJCCTDZSNKV-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.74
Rot. Bonds6

About 3-acetyl-3-(3-oxobutyl)-1-prop-2-enylpiperidin-2-one

3-acetyl-3-(3-oxobutyl)-1-prop-2-enylpiperidin-2-one (PubChem CID 46197601) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-acetyl-3-(3-oxobutyl)-1-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name3-acetyl-3-(3-oxobutyl)-1-prop-2-enylpiperidin-2-one
PubChem CID46197601
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-acetyl-3-(3-oxobutyl)-1-prop-2-enylpiperidin-2-one
SMILESC=CCN1CCCC(CCC(C)=O)(C(C)=O)C1=O
InChIInChI=1S/C14H21NO3/c1-4-9-15-10-5-7-14(12(3)17,13(15)18)8-6-11(2)16/h4H,1,5-10H2,2-3H3
InChIKeySOTVJCCTDZSNKV-UHFFFAOYSA-N
XLogP1.74
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-(3-oxobutyl)-1-prop-2-enylpiperidin-2-one?
The IUPAC name of 3-acetyl-3-(3-oxobutyl)-1-prop-2-enylpiperidin-2-one (CID 46197601) is 3-acetyl-3-(3-oxobutyl)-1-prop-2-enylpiperidin-2-one.
What is the SMILES notation for 3-acetyl-3-(3-oxobutyl)-1-prop-2-enylpiperidin-2-one?
The canonical SMILES for 3-acetyl-3-(3-oxobutyl)-1-prop-2-enylpiperidin-2-one is C=CCN1CCCC(CCC(C)=O)(C(C)=O)C1=O.
What is the InChIKey of 3-acetyl-3-(3-oxobutyl)-1-prop-2-enylpiperidin-2-one?
The InChIKey is SOTVJCCTDZSNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-9-15-10-5-7-14(12(3)17,13(15)18)8-6-11(2)16/h4H,1,5-10H2,2-3H3.
What are the key properties of 3-acetyl-3-(3-oxobutyl)-1-prop-2-enylpiperidin-2-one?
3-acetyl-3-(3-oxobutyl)-1-prop-2-enylpiperidin-2-one has a molecular weight of 251.33 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-(3-oxobutyl)-1-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 46197601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).