1-(5-tert-butyl-2-hydroxyphenyl)-4-(chloromethyl)pyrrolidin-2-one

C15H20ClNO2 — CID 168506930

IUPAC1-(5-tert-butyl-2-hydroxyphenyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESCC(C)(C)c1ccc(O)c(N2CC(CCl)CC2=O)c1
InChIInChI=1S/C15H20ClNO2/c1-15(2,3)11-4-5-13(18)12(7-11)17-9-10(8-16)6-14(17)19/h4-5,7,10,18H,6,8-9H2,1-3H3
InChIKeyOQTRKTHYBQENGK-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.28
Rot. Bonds2

About 1-(5-tert-butyl-2-hydroxyphenyl)-4-(chloromethyl)pyrrolidin-2-one

1-(5-tert-butyl-2-hydroxyphenyl)-4-(chloromethyl)pyrrolidin-2-one (PubChem CID 168506930) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-hydroxyphenyl)-4-(chloromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-tert-butyl-2-hydroxyphenyl)-4-(chloromethyl)pyrrolidin-2-one
PubChem CID168506930
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name1-(5-tert-butyl-2-hydroxyphenyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESCC(C)(C)c1ccc(O)c(N2CC(CCl)CC2=O)c1
InChIInChI=1S/C15H20ClNO2/c1-15(2,3)11-4-5-13(18)12(7-11)17-9-10(8-16)6-14(17)19/h4-5,7,10,18H,6,8-9H2,1-3H3
InChIKeyOQTRKTHYBQENGK-UHFFFAOYSA-N
XLogP3.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

S-[[1-(5-tert-butyl-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666276
4-(chloromethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168508761
1-(2-bromo-4-tert-butylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168661949
4-(chloromethyl)-1-(3-fluoro-4-hydroxyphenyl)pyrrolidin-2-one
CID 168508834
1-(2-acetyl-4-chlorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507046
[1-(5-chloro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682419
4-amino-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168509002
4-(chloromethyl)-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 168507753
4-(aminomethyl)-1-(5-fluoro-2-hydroxyphenyl)pyrrolidin-2-one
CID 168660608
4-(chloromethyl)-1-(2-iodo-5-methylphenyl)pyrrolidin-2-one
CID 168507760
3-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168508998
1-(5-acetyl-2-bromophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507050

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-hydroxyphenyl)-4-(chloromethyl)pyrrolidin-2-one?
The IUPAC name of 1-(5-tert-butyl-2-hydroxyphenyl)-4-(chloromethyl)pyrrolidin-2-one (CID 168506930) is 1-(5-tert-butyl-2-hydroxyphenyl)-4-(chloromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(5-tert-butyl-2-hydroxyphenyl)-4-(chloromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(5-tert-butyl-2-hydroxyphenyl)-4-(chloromethyl)pyrrolidin-2-one is CC(C)(C)c1ccc(O)c(N2CC(CCl)CC2=O)c1.
What is the InChIKey of 1-(5-tert-butyl-2-hydroxyphenyl)-4-(chloromethyl)pyrrolidin-2-one?
The InChIKey is OQTRKTHYBQENGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-15(2,3)11-4-5-13(18)12(7-11)17-9-10(8-16)6-14(17)19/h4-5,7,10,18H,6,8-9H2,1-3H3.
What are the key properties of 1-(5-tert-butyl-2-hydroxyphenyl)-4-(chloromethyl)pyrrolidin-2-one?
1-(5-tert-butyl-2-hydroxyphenyl)-4-(chloromethyl)pyrrolidin-2-one has a molecular weight of 281.78 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-hydroxyphenyl)-4-(chloromethyl)pyrrolidin-2-one is sourced from PubChem (CID 168506930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).