1-benzoyl-5-octoxypyrrolidin-2-one

C19H27NO3 — CID 3077956

IUPAC1-benzoyl-5-octoxypyrrolidin-2-one
SMILESCCCCCCCCOC1CCC(=O)N1C(=O)c1ccccc1
InChIInChI=1S/C19H27NO3/c1-2-3-4-5-6-10-15-23-18-14-13-17(21)20(18)19(22)16-11-8-7-9-12-16/h7-9,11-12,18H,2-6,10,13-15H2,1H3
InChIKeyRIBAFJIFKVCLEB-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.15
Rot. Bonds9

About 1-benzoyl-5-octoxypyrrolidin-2-one

1-benzoyl-5-octoxypyrrolidin-2-one (PubChem CID 3077956) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-benzoyl-5-octoxypyrrolidin-2-one.

Molecular Properties

Compound Name1-benzoyl-5-octoxypyrrolidin-2-one
PubChem CID3077956
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name1-benzoyl-5-octoxypyrrolidin-2-one
SMILESCCCCCCCCOC1CCC(=O)N1C(=O)c1ccccc1
InChIInChI=1S/C19H27NO3/c1-2-3-4-5-6-10-15-23-18-14-13-17(21)20(18)19(22)16-11-8-7-9-12-16/h7-9,11-12,18H,2-6,10,13-15H2,1H3
InChIKeyRIBAFJIFKVCLEB-UHFFFAOYSA-N
XLogP4.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.15
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-octoxypyrrolidin-2-one?
The IUPAC name of 1-benzoyl-5-octoxypyrrolidin-2-one (CID 3077956) is 1-benzoyl-5-octoxypyrrolidin-2-one.
What is the SMILES notation for 1-benzoyl-5-octoxypyrrolidin-2-one?
The canonical SMILES for 1-benzoyl-5-octoxypyrrolidin-2-one is CCCCCCCCOC1CCC(=O)N1C(=O)c1ccccc1.
What is the InChIKey of 1-benzoyl-5-octoxypyrrolidin-2-one?
The InChIKey is RIBAFJIFKVCLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-2-3-4-5-6-10-15-23-18-14-13-17(21)20(18)19(22)16-11-8-7-9-12-16/h7-9,11-12,18H,2-6,10,13-15H2,1H3.
What are the key properties of 1-benzoyl-5-octoxypyrrolidin-2-one?
1-benzoyl-5-octoxypyrrolidin-2-one has a molecular weight of 317.43 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-5-octoxypyrrolidin-2-one is sourced from PubChem (CID 3077956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).