1-benzyl-5-hexoxypyrrolidin-2-one

C17H25NO2 — CID 3077963

IUPAC1-benzyl-5-hexoxypyrrolidin-2-one
SMILESCCCCCCOC1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C17H25NO2/c1-2-3-4-8-13-20-17-12-11-16(19)18(17)14-15-9-6-5-7-10-15/h5-7,9-10,17H,2-4,8,11-14H2,1H3
InChIKeyHUPJVMGZLNGJJK-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.73
Rot. Bonds8

About 1-benzyl-5-hexoxypyrrolidin-2-one

1-benzyl-5-hexoxypyrrolidin-2-one (PubChem CID 3077963) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-benzyl-5-hexoxypyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-5-hexoxypyrrolidin-2-one
PubChem CID3077963
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-benzyl-5-hexoxypyrrolidin-2-one
SMILESCCCCCCOC1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C17H25NO2/c1-2-3-4-8-13-20-17-12-11-16(19)18(17)14-15-9-6-5-7-10-15/h5-7,9-10,17H,2-4,8,11-14H2,1H3
InChIKeyHUPJVMGZLNGJJK-UHFFFAOYSA-N
XLogP3.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-hexoxypyrrolidin-2-one?
The IUPAC name of 1-benzyl-5-hexoxypyrrolidin-2-one (CID 3077963) is 1-benzyl-5-hexoxypyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-5-hexoxypyrrolidin-2-one?
The canonical SMILES for 1-benzyl-5-hexoxypyrrolidin-2-one is CCCCCCOC1CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-hexoxypyrrolidin-2-one?
The InChIKey is HUPJVMGZLNGJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-2-3-4-8-13-20-17-12-11-16(19)18(17)14-15-9-6-5-7-10-15/h5-7,9-10,17H,2-4,8,11-14H2,1H3.
What are the key properties of 1-benzyl-5-hexoxypyrrolidin-2-one?
1-benzyl-5-hexoxypyrrolidin-2-one has a molecular weight of 275.39 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-hexoxypyrrolidin-2-one is sourced from PubChem (CID 3077963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).