1-[(2-bromo-4-tert-butyl-5-methoxyphenyl)methyl]pyrrolidin-2-one

C16H22BrNO2 — CID 59309473

IUPAC1-[(2-bromo-4-tert-butyl-5-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1cc(CN2CCCC2=O)c(Br)cc1C(C)(C)C
InChIInChI=1S/C16H22BrNO2/c1-16(2,3)12-9-13(17)11(8-14(12)20-4)10-18-7-5-6-15(18)19/h8-9H,5-7,10H2,1-4H3
InChIKeyVISPKGUFBIUYOE-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.88
Rot. Bonds3

About 1-[(2-bromo-4-tert-butyl-5-methoxyphenyl)methyl]pyrrolidin-2-one

1-[(2-bromo-4-tert-butyl-5-methoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 59309473) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 1-[(2-bromo-4-tert-butyl-5-methoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2-bromo-4-tert-butyl-5-methoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID59309473
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name1-[(2-bromo-4-tert-butyl-5-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1cc(CN2CCCC2=O)c(Br)cc1C(C)(C)C
InChIInChI=1S/C16H22BrNO2/c1-16(2,3)12-9-13(17)11(8-14(12)20-4)10-18-7-5-6-15(18)19/h8-9H,5-7,10H2,1-4H3
InChIKeyVISPKGUFBIUYOE-UHFFFAOYSA-N
XLogP3.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-tert-butyl-5-methoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 1-[(2-bromo-4-tert-butyl-5-methoxyphenyl)methyl]pyrrolidin-2-one (CID 59309473) is 1-[(2-bromo-4-tert-butyl-5-methoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(2-bromo-4-tert-butyl-5-methoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(2-bromo-4-tert-butyl-5-methoxyphenyl)methyl]pyrrolidin-2-one is COc1cc(CN2CCCC2=O)c(Br)cc1C(C)(C)C.
What is the InChIKey of 1-[(2-bromo-4-tert-butyl-5-methoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is VISPKGUFBIUYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-16(2,3)12-9-13(17)11(8-14(12)20-4)10-18-7-5-6-15(18)19/h8-9H,5-7,10H2,1-4H3.
What are the key properties of 1-[(2-bromo-4-tert-butyl-5-methoxyphenyl)methyl]pyrrolidin-2-one?
1-[(2-bromo-4-tert-butyl-5-methoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 340.26 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-tert-butyl-5-methoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 59309473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).