1-benzoyl-5-(2,2-dimethylpropoxy)pyrrolidin-2-one

C16H21NO3 — CID 3077952

IUPAC1-benzoyl-5-(2,2-dimethylpropoxy)pyrrolidin-2-one
SMILESCC(C)(C)COC1CCC(=O)N1C(=O)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-16(2,3)11-20-14-10-9-13(18)17(14)15(19)12-7-5-4-6-8-12/h4-8,14H,9-11H2,1-3H3
InChIKeyLOKOQRHRZRTLOX-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.84
Rot. Bonds3

About 1-benzoyl-5-(2,2-dimethylpropoxy)pyrrolidin-2-one

1-benzoyl-5-(2,2-dimethylpropoxy)pyrrolidin-2-one (PubChem CID 3077952) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-benzoyl-5-(2,2-dimethylpropoxy)pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzoyl-5-(2,2-dimethylpropoxy)pyrrolidin-2-one
PubChem CID3077952
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-benzoyl-5-(2,2-dimethylpropoxy)pyrrolidin-2-one
SMILESCC(C)(C)COC1CCC(=O)N1C(=O)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-16(2,3)11-20-14-10-9-13(18)17(14)15(19)12-7-5-4-6-8-12/h4-8,14H,9-11H2,1-3H3
InChIKeyLOKOQRHRZRTLOX-UHFFFAOYSA-N
XLogP2.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-5-(2,2-dimethylpropoxy)pyrrolidin-2-one?
The IUPAC name of 1-benzoyl-5-(2,2-dimethylpropoxy)pyrrolidin-2-one (CID 3077952) is 1-benzoyl-5-(2,2-dimethylpropoxy)pyrrolidin-2-one.
What is the SMILES notation for 1-benzoyl-5-(2,2-dimethylpropoxy)pyrrolidin-2-one?
The canonical SMILES for 1-benzoyl-5-(2,2-dimethylpropoxy)pyrrolidin-2-one is CC(C)(C)COC1CCC(=O)N1C(=O)c1ccccc1.
What is the InChIKey of 1-benzoyl-5-(2,2-dimethylpropoxy)pyrrolidin-2-one?
The InChIKey is LOKOQRHRZRTLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2,3)11-20-14-10-9-13(18)17(14)15(19)12-7-5-4-6-8-12/h4-8,14H,9-11H2,1-3H3.
What are the key properties of 1-benzoyl-5-(2,2-dimethylpropoxy)pyrrolidin-2-one?
1-benzoyl-5-(2,2-dimethylpropoxy)pyrrolidin-2-one has a molecular weight of 275.35 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-5-(2,2-dimethylpropoxy)pyrrolidin-2-one is sourced from PubChem (CID 3077952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).