1-(4-tert-butylphenyl)-5,5-dimethylpyrrolidin-3-one

C16H23NO — CID 117018034

IUPAC1-(4-tert-butylphenyl)-5,5-dimethylpyrrolidin-3-one
SMILESCC(C)(C)c1ccc(N2CC(=O)CC2(C)C)cc1
InChIInChI=1S/C16H23NO/c1-15(2,3)12-6-8-13(9-7-12)17-11-14(18)10-16(17,4)5/h6-9H,10-11H2,1-5H3
InChIKeyUWSIYOACOUFMIJ-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.54
Rot. Bonds1

About 1-(4-tert-butylphenyl)-5,5-dimethylpyrrolidin-3-one

1-(4-tert-butylphenyl)-5,5-dimethylpyrrolidin-3-one (PubChem CID 117018034) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-5,5-dimethylpyrrolidin-3-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-5,5-dimethylpyrrolidin-3-one
PubChem CID117018034
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name1-(4-tert-butylphenyl)-5,5-dimethylpyrrolidin-3-one
SMILESCC(C)(C)c1ccc(N2CC(=O)CC2(C)C)cc1
InChIInChI=1S/C16H23NO/c1-15(2,3)12-6-8-13(9-7-12)17-11-14(18)10-16(17,4)5/h6-9H,10-11H2,1-5H3
InChIKeyUWSIYOACOUFMIJ-UHFFFAOYSA-N
XLogP3.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-5,5-dimethylpyrrolidin-3-one?
The IUPAC name of 1-(4-tert-butylphenyl)-5,5-dimethylpyrrolidin-3-one (CID 117018034) is 1-(4-tert-butylphenyl)-5,5-dimethylpyrrolidin-3-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-5,5-dimethylpyrrolidin-3-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-5,5-dimethylpyrrolidin-3-one is CC(C)(C)c1ccc(N2CC(=O)CC2(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-5,5-dimethylpyrrolidin-3-one?
The InChIKey is UWSIYOACOUFMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-15(2,3)12-6-8-13(9-7-12)17-11-14(18)10-16(17,4)5/h6-9H,10-11H2,1-5H3.
What are the key properties of 1-(4-tert-butylphenyl)-5,5-dimethylpyrrolidin-3-one?
1-(4-tert-butylphenyl)-5,5-dimethylpyrrolidin-3-one has a molecular weight of 245.37 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-5,5-dimethylpyrrolidin-3-one is sourced from PubChem (CID 117018034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).