1-(3,5-ditert-butyl-4-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one

C19H29NO3 — CID 22115997

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
SMILESCC(C)(C)c1cc(N2CC(CO)CC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H29NO3/c1-18(2,3)14-8-13(9-15(17(14)23)19(4,5)6)20-10-12(11-21)7-16(20)22/h8-9,12,21,23H,7,10-11H2,1-6H3
InChIKeyRMQWDKCDDQZYIP-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.33
Rot. Bonds2

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one

1-(3,5-ditert-butyl-4-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one (PubChem CID 22115997) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
PubChem CID22115997
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
SMILESCC(C)(C)c1cc(N2CC(CO)CC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H29NO3/c1-18(2,3)14-8-13(9-15(17(14)23)19(4,5)6)20-10-12(11-21)7-16(20)22/h8-9,12,21,23H,7,10-11H2,1-6H3
InChIKeyRMQWDKCDDQZYIP-UHFFFAOYSA-N
XLogP3.33
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dihydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168664025
1-(3-bromo-5-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 107579664
4-(hydroxymethyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168662402
1-(4-hydroxy-2,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662808
4-(hydroxymethyl)-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one
CID 168662722
1-(3-amino-4-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662678
1-(2-bromo-4-tert-butylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168661949
(4R)-1-(4-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 42259681
4-(hydroxymethyl)-1-(4-iodophenyl)pyrrolidin-2-one
CID 168663581
4-(hydroxymethyl)-1-pyridazin-4-ylpyrrolidin-2-one
CID 168664190
4-(hydroxymethyl)-1-[3-(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168664094
4-(hydroxymethyl)-1-(4-phenylphenyl)pyrrolidin-2-one
CID 168663566

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one (CID 22115997) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one is CC(C)(C)c1cc(N2CC(CO)CC2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one?
The InChIKey is RMQWDKCDDQZYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-18(2,3)14-8-13(9-15(17(14)23)19(4,5)6)20-10-12(11-21)7-16(20)22/h8-9,12,21,23H,7,10-11H2,1-6H3.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one has a molecular weight of 319.45 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 22115997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).