4-[2-(3,3-dimethylbutoxymethyl)phenyl]pyrrolidin-2-one

C17H25NO2 — CID 134178881

IUPAC4-[2-(3,3-dimethylbutoxymethyl)phenyl]pyrrolidin-2-one
SMILESCC(C)(C)CCOCc1ccccc1C1CNC(=O)C1
InChIInChI=1S/C17H25NO2/c1-17(2,3)8-9-20-12-13-6-4-5-7-15(13)14-10-16(19)18-11-14/h4-7,14H,8-12H2,1-3H3,(H,18,19)
InChIKeyGRQTUOOVQFFCRX-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.24
Rot. Bonds5

About 4-[2-(3,3-dimethylbutoxymethyl)phenyl]pyrrolidin-2-one

4-[2-(3,3-dimethylbutoxymethyl)phenyl]pyrrolidin-2-one (PubChem CID 134178881) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 4-[2-(3,3-dimethylbutoxymethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[2-(3,3-dimethylbutoxymethyl)phenyl]pyrrolidin-2-one
PubChem CID134178881
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name4-[2-(3,3-dimethylbutoxymethyl)phenyl]pyrrolidin-2-one
SMILESCC(C)(C)CCOCc1ccccc1C1CNC(=O)C1
InChIInChI=1S/C17H25NO2/c1-17(2,3)8-9-20-12-13-6-4-5-7-15(13)14-10-16(19)18-11-14/h4-7,14H,8-12H2,1-3H3,(H,18,19)
InChIKeyGRQTUOOVQFFCRX-UHFFFAOYSA-N
XLogP3.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
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 4-[2-(3,3-dimethylbutoxymethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-[2-(3,3-dimethylbutoxymethyl)phenyl]pyrrolidin-2-one (CID 134178881) is 4-[2-(3,3-dimethylbutoxymethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[2-(3,3-dimethylbutoxymethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-[2-(3,3-dimethylbutoxymethyl)phenyl]pyrrolidin-2-one is CC(C)(C)CCOCc1ccccc1C1CNC(=O)C1.
What is the InChIKey of 4-[2-(3,3-dimethylbutoxymethyl)phenyl]pyrrolidin-2-one?
The InChIKey is GRQTUOOVQFFCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-17(2,3)8-9-20-12-13-6-4-5-7-15(13)14-10-16(19)18-11-14/h4-7,14H,8-12H2,1-3H3,(H,18,19).
What are the key properties of 4-[2-(3,3-dimethylbutoxymethyl)phenyl]pyrrolidin-2-one?
4-[2-(3,3-dimethylbutoxymethyl)phenyl]pyrrolidin-2-one has a molecular weight of 275.39 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,3-dimethylbutoxymethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 134178881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).