1-benzyl-5-butoxypyrrolidin-2-one

C15H21NO2 — CID 3077961

IUPAC1-benzyl-5-butoxypyrrolidin-2-one
SMILESCCCCOC1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C15H21NO2/c1-2-3-11-18-15-10-9-14(17)16(15)12-13-7-5-4-6-8-13/h4-8,15H,2-3,9-12H2,1H3
InChIKeyWPWXUBAZDOBDHI-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.95
Rot. Bonds6

About 1-benzyl-5-butoxypyrrolidin-2-one

1-benzyl-5-butoxypyrrolidin-2-one (PubChem CID 3077961) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-benzyl-5-butoxypyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-5-butoxypyrrolidin-2-one
PubChem CID3077961
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-benzyl-5-butoxypyrrolidin-2-one
SMILESCCCCOC1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C15H21NO2/c1-2-3-11-18-15-10-9-14(17)16(15)12-13-7-5-4-6-8-13/h4-8,15H,2-3,9-12H2,1H3
InChIKeyWPWXUBAZDOBDHI-UHFFFAOYSA-N
XLogP2.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.95
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-butoxypyrrolidin-2-one?
The IUPAC name of 1-benzyl-5-butoxypyrrolidin-2-one (CID 3077961) is 1-benzyl-5-butoxypyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-5-butoxypyrrolidin-2-one?
The canonical SMILES for 1-benzyl-5-butoxypyrrolidin-2-one is CCCCOC1CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-butoxypyrrolidin-2-one?
The InChIKey is WPWXUBAZDOBDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-2-3-11-18-15-10-9-14(17)16(15)12-13-7-5-4-6-8-13/h4-8,15H,2-3,9-12H2,1H3.
What are the key properties of 1-benzyl-5-butoxypyrrolidin-2-one?
1-benzyl-5-butoxypyrrolidin-2-one has a molecular weight of 247.34 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-butoxypyrrolidin-2-one is sourced from PubChem (CID 3077961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).