1-benzyl-3-(3-methylbut-2-enoxy)pyrrolidin-2-one

C16H21NO2 — CID 162416746

IUPAC1-benzyl-3-(3-methylbut-2-enoxy)pyrrolidin-2-one
SMILESCC(C)=CCOC1CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C16H21NO2/c1-13(2)9-11-19-15-8-10-17(16(15)18)12-14-6-4-3-5-7-14/h3-7,9,15H,8,10-12H2,1-2H3
InChIKeyRUJGGKGLXYHJMU-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.77
Rot. Bonds5

About 1-benzyl-3-(3-methylbut-2-enoxy)pyrrolidin-2-one

1-benzyl-3-(3-methylbut-2-enoxy)pyrrolidin-2-one (PubChem CID 162416746) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-benzyl-3-(3-methylbut-2-enoxy)pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-3-(3-methylbut-2-enoxy)pyrrolidin-2-one
PubChem CID162416746
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-benzyl-3-(3-methylbut-2-enoxy)pyrrolidin-2-one
SMILESCC(C)=CCOC1CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C16H21NO2/c1-13(2)9-11-19-15-8-10-17(16(15)18)12-14-6-4-3-5-7-14/h3-7,9,15H,8,10-12H2,1-2H3
InChIKeyRUJGGKGLXYHJMU-UHFFFAOYSA-N
XLogP2.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-methylbut-2-enoxy)pyrrolidin-2-one?
The IUPAC name of 1-benzyl-3-(3-methylbut-2-enoxy)pyrrolidin-2-one (CID 162416746) is 1-benzyl-3-(3-methylbut-2-enoxy)pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-3-(3-methylbut-2-enoxy)pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-3-(3-methylbut-2-enoxy)pyrrolidin-2-one is CC(C)=CCOC1CCN(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-3-(3-methylbut-2-enoxy)pyrrolidin-2-one?
The InChIKey is RUJGGKGLXYHJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-13(2)9-11-19-15-8-10-17(16(15)18)12-14-6-4-3-5-7-14/h3-7,9,15H,8,10-12H2,1-2H3.
What are the key properties of 1-benzyl-3-(3-methylbut-2-enoxy)pyrrolidin-2-one?
1-benzyl-3-(3-methylbut-2-enoxy)pyrrolidin-2-one has a molecular weight of 259.35 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-methylbut-2-enoxy)pyrrolidin-2-one is sourced from PubChem (CID 162416746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).