1-benzoyl-5-hexoxypyrrolidin-2-one

C17H23NO3 — CID 3077954

IUPAC1-benzoyl-5-hexoxypyrrolidin-2-one
SMILESCCCCCCOC1CCC(=O)N1C(=O)c1ccccc1
InChIInChI=1S/C17H23NO3/c1-2-3-4-8-13-21-16-12-11-15(19)18(16)17(20)14-9-6-5-7-10-14/h5-7,9-10,16H,2-4,8,11-13H2,1H3
InChIKeyHTXJLXOUZKPALA-UHFFFAOYSA-N
MW289.37 g/mol
LogP3.37
Rot. Bonds7

About 1-benzoyl-5-hexoxypyrrolidin-2-one

1-benzoyl-5-hexoxypyrrolidin-2-one (PubChem CID 3077954) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 1-benzoyl-5-hexoxypyrrolidin-2-one.

Molecular Properties

Compound Name1-benzoyl-5-hexoxypyrrolidin-2-one
PubChem CID3077954
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name1-benzoyl-5-hexoxypyrrolidin-2-one
SMILESCCCCCCOC1CCC(=O)N1C(=O)c1ccccc1
InChIInChI=1S/C17H23NO3/c1-2-3-4-8-13-21-16-12-11-15(19)18(16)17(20)14-9-6-5-7-10-14/h5-7,9-10,16H,2-4,8,11-13H2,1H3
InChIKeyHTXJLXOUZKPALA-UHFFFAOYSA-N
XLogP3.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-5-hexoxypyrrolidin-2-one?
The IUPAC name of 1-benzoyl-5-hexoxypyrrolidin-2-one (CID 3077954) is 1-benzoyl-5-hexoxypyrrolidin-2-one.
What is the SMILES notation for 1-benzoyl-5-hexoxypyrrolidin-2-one?
The canonical SMILES for 1-benzoyl-5-hexoxypyrrolidin-2-one is CCCCCCOC1CCC(=O)N1C(=O)c1ccccc1.
What is the InChIKey of 1-benzoyl-5-hexoxypyrrolidin-2-one?
The InChIKey is HTXJLXOUZKPALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-2-3-4-8-13-21-16-12-11-15(19)18(16)17(20)14-9-6-5-7-10-14/h5-7,9-10,16H,2-4,8,11-13H2,1H3.
What are the key properties of 1-benzoyl-5-hexoxypyrrolidin-2-one?
1-benzoyl-5-hexoxypyrrolidin-2-one has a molecular weight of 289.37 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-5-hexoxypyrrolidin-2-one is sourced from PubChem (CID 3077954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).