5,5-dimethyl-2-propanoyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one

C15H23NO2 — CID 2467223

IUPAC5,5-dimethyl-2-propanoyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one
SMILESCCC(=O)C1=C(N2CCCC2)CC(C)(C)CC1=O
InChIInChI=1S/C15H23NO2/c1-4-12(17)14-11(16-7-5-6-8-16)9-15(2,3)10-13(14)18/h4-10H2,1-3H3
InChIKeyZITXTFISKZJYLT-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.70
Rot. Bonds3

About 5,5-dimethyl-2-propanoyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one

5,5-dimethyl-2-propanoyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one (PubChem CID 2467223) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 5,5-dimethyl-2-propanoyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-2-propanoyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one
PubChem CID2467223
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name5,5-dimethyl-2-propanoyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one
SMILESCCC(=O)C1=C(N2CCCC2)CC(C)(C)CC1=O
InChIInChI=1S/C15H23NO2/c1-4-12(17)14-11(16-7-5-6-8-16)9-15(2,3)10-13(14)18/h4-10H2,1-3H3
InChIKeyZITXTFISKZJYLT-UHFFFAOYSA-N
XLogP2.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-propanoyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-2-propanoyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one (CID 2467223) is 5,5-dimethyl-2-propanoyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-2-propanoyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-2-propanoyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one is CCC(=O)C1=C(N2CCCC2)CC(C)(C)CC1=O.
What is the InChIKey of 5,5-dimethyl-2-propanoyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one?
The InChIKey is ZITXTFISKZJYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-4-12(17)14-11(16-7-5-6-8-16)9-15(2,3)10-13(14)18/h4-10H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-propanoyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one?
5,5-dimethyl-2-propanoyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one has a molecular weight of 249.35 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-propanoyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one is sourced from PubChem (CID 2467223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).