1-(2-bromo-4-tert-butylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one

C15H20BrNO2 — CID 168661949

IUPAC1-(2-bromo-4-tert-butylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
SMILESCC(C)(C)c1ccc(N2CC(CO)CC2=O)c(Br)c1
InChIInChI=1S/C15H20BrNO2/c1-15(2,3)11-4-5-13(12(16)7-11)17-8-10(9-18)6-14(17)19/h4-5,7,10,18H,6,8-9H2,1-3H3
InChIKeyGUDKNLNEOWGAJY-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.09
Rot. Bonds2

About 1-(2-bromo-4-tert-butylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one

1-(2-bromo-4-tert-butylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one (PubChem CID 168661949) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 1-(2-bromo-4-tert-butylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-bromo-4-tert-butylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
PubChem CID168661949
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name1-(2-bromo-4-tert-butylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
SMILESCC(C)(C)c1ccc(N2CC(CO)CC2=O)c(Br)c1
InChIInChI=1S/C15H20BrNO2/c1-15(2,3)11-4-5-13(12(16)7-11)17-8-10(9-18)6-14(17)19/h4-5,7,10,18H,6,8-9H2,1-3H3
InChIKeyGUDKNLNEOWGAJY-UHFFFAOYSA-N
XLogP3.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-4-tert-butylphenyl)-4-hydroxypyrrolidin-2-one
CID 168701831
1-(4-bromo-3-chloro-2-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662547
1-(2-amino-4,5-dibromophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663363
5-bromo-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168663637
1-(5-tert-butyl-2-hydroxyphenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168506930
4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoic acid
CID 168668349
1-(5-bromonaphthalen-1-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663904
3-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168508998
1-(5-bromo-2-methoxy-4-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662455
S-[[1-(5-tert-butyl-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666276
1-(3,5-ditert-butyl-4-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 22115997
1-(2-bromo-4-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505696

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-tert-butylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-bromo-4-tert-butylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one (CID 168661949) is 1-(2-bromo-4-tert-butylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-bromo-4-tert-butylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-bromo-4-tert-butylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one is CC(C)(C)c1ccc(N2CC(CO)CC2=O)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-tert-butylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one?
The InChIKey is GUDKNLNEOWGAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-15(2,3)11-4-5-13(12(16)7-11)17-8-10(9-18)6-14(17)19/h4-5,7,10,18H,6,8-9H2,1-3H3.
What are the key properties of 1-(2-bromo-4-tert-butylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one?
1-(2-bromo-4-tert-butylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one has a molecular weight of 326.23 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-tert-butylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 168661949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).