5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidin-2-one

C16H20BrNO2 — CID 77392127

IUPAC5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidin-2-one
SMILESCC(C)(C)C(=O)N1C(=O)CCC1Cc1ccc(Br)cc1
InChIInChI=1S/C16H20BrNO2/c1-16(2,3)15(20)18-13(8-9-14(18)19)10-11-4-6-12(17)7-5-11/h4-7,13H,8-10H2,1-3H3
InChIKeyFDXYLVSVZBPJJW-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.56
Rot. Bonds2

About 5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidin-2-one

5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidin-2-one (PubChem CID 77392127) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidin-2-one
PubChem CID77392127
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidin-2-one
SMILESCC(C)(C)C(=O)N1C(=O)CCC1Cc1ccc(Br)cc1
InChIInChI=1S/C16H20BrNO2/c1-16(2,3)15(20)18-13(8-9-14(18)19)10-11-4-6-12(17)7-5-11/h4-7,13H,8-10H2,1-3H3
InChIKeyFDXYLVSVZBPJJW-UHFFFAOYSA-N
XLogP3.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidin-2-one?
The IUPAC name of 5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidin-2-one (CID 77392127) is 5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidin-2-one.
What is the SMILES notation for 5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidin-2-one?
The canonical SMILES for 5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidin-2-one is CC(C)(C)C(=O)N1C(=O)CCC1Cc1ccc(Br)cc1.
What is the InChIKey of 5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidin-2-one?
The InChIKey is FDXYLVSVZBPJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c1-16(2,3)15(20)18-13(8-9-14(18)19)10-11-4-6-12(17)7-5-11/h4-7,13H,8-10H2,1-3H3.
What are the key properties of 5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidin-2-one?
5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidin-2-one has a molecular weight of 338.25 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidin-2-one is sourced from PubChem (CID 77392127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).