1-(4-hydroxy-2,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one

C13H17NO3 — CID 168662808

IUPAC1-(4-hydroxy-2,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
SMILESCc1cc(O)cc(C)c1N1CC(CO)CC1=O
InChIInChI=1S/C13H17NO3/c1-8-3-11(16)4-9(2)13(8)14-6-10(7-15)5-12(14)17/h3-4,10,15-16H,5-7H2,1-2H3
InChIKeyGZZPMAXZAKPOBZ-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.35
Rot. Bonds2

About 1-(4-hydroxy-2,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one

1-(4-hydroxy-2,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one (PubChem CID 168662808) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-(4-hydroxy-2,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-hydroxy-2,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
PubChem CID168662808
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-(4-hydroxy-2,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
SMILESCc1cc(O)cc(C)c1N1CC(CO)CC1=O
InChIInChI=1S/C13H17NO3/c1-8-3-11(16)4-9(2)13(8)14-6-10(7-15)5-12(14)17/h3-4,10,15-16H,5-7H2,1-2H3
InChIKeyGZZPMAXZAKPOBZ-UHFFFAOYSA-N
XLogP1.35
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-amino-4,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662651
1-(3,5-dihydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168664025
4-chloro-1-(4-hydroxy-2,6-dimethylphenyl)pyrrolidin-2-one
CID 168688290
1-(4-hydroxy-2,6-dimethylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717885
1-(3,5-dimethyl-2-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662656
1-(3-amino-4-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662678
1-(4-chloro-2,6-difluorophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663357
4-(hydroxymethyl)-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one
CID 168662722
1-(3,5-ditert-butyl-4-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 22115997
1-(3-bromo-5-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 107579664
1-(2-chloro-5-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663464
1-(3-amino-5-bromo-4-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168664180

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one?
The IUPAC name of 1-(4-hydroxy-2,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one (CID 168662808) is 1-(4-hydroxy-2,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-hydroxy-2,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4-hydroxy-2,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one is Cc1cc(O)cc(C)c1N1CC(CO)CC1=O.
What is the InChIKey of 1-(4-hydroxy-2,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one?
The InChIKey is GZZPMAXZAKPOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8-3-11(16)4-9(2)13(8)14-6-10(7-15)5-12(14)17/h3-4,10,15-16H,5-7H2,1-2H3.
What are the key properties of 1-(4-hydroxy-2,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one?
1-(4-hydroxy-2,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one has a molecular weight of 235.28 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 168662808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).