1-(2-tert-butylphenyl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one

C16H23NO2 — CID 117021896

IUPAC1-(2-tert-butylphenyl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one
SMILESCC1C(CO)CC(=O)N1c1ccccc1C(C)(C)C
InChIInChI=1S/C16H23NO2/c1-11-12(10-18)9-15(19)17(11)14-8-6-5-7-13(14)16(2,3)4/h5-8,11-12,18H,9-10H2,1-4H3
InChIKeyGBCRNBSFADBQGJ-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.72
Rot. Bonds2

About 1-(2-tert-butylphenyl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one

1-(2-tert-butylphenyl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one (PubChem CID 117021896) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-(2-tert-butylphenyl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-tert-butylphenyl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one
PubChem CID117021896
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-(2-tert-butylphenyl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one
SMILESCC1C(CO)CC(=O)N1c1ccccc1C(C)(C)C
InChIInChI=1S/C16H23NO2/c1-11-12(10-18)9-15(19)17(11)14-8-6-5-7-13(14)16(2,3)4/h5-8,11-12,18H,9-10H2,1-4H3
InChIKeyGBCRNBSFADBQGJ-UHFFFAOYSA-N
XLogP2.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-fluorophenyl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one
CID 117021898
(6R)-1-(2-tert-butylphenyl)-6-(hydroxymethyl)piperidin-2-one
CID 101074917
4-(aminomethyl)-1-(2-ethylphenyl)-5-methylpyrrolidin-2-one
CID 117022081
(3S)-1-(2-tert-butylphenyl)-3-methylpyrrolidine-2,5-dione
CID 134861752
1-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one
CID 117021935
1-(4-ethoxyphenyl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one
CID 117021917
1,3-bis(2-tert-butylphenyl)imidazolidine;hydrochloride
CID 173045672
1-(2-tert-butylphenyl)piperidine-4-carboxamide
CID 117008321
1-(2-tert-butylphenyl)-6-ethyl-3-methylpiperazine-2,5-dione
CID 64972240
1-(2-tert-butylphenyl)-5-hydroxypiperidin-2-one
CID 117013913
4-(2-tert-butylphenyl)-1,4-thiazinane 1,1-dioxide
CID 59865822
4-amino-1-(2-bromophenyl)-5-methylpyrrolidin-2-one
CID 117022547

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylphenyl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one?
The IUPAC name of 1-(2-tert-butylphenyl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one (CID 117021896) is 1-(2-tert-butylphenyl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-tert-butylphenyl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one?
The canonical SMILES for 1-(2-tert-butylphenyl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one is CC1C(CO)CC(=O)N1c1ccccc1C(C)(C)C.
What is the InChIKey of 1-(2-tert-butylphenyl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one?
The InChIKey is GBCRNBSFADBQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11-12(10-18)9-15(19)17(11)14-8-6-5-7-13(14)16(2,3)4/h5-8,11-12,18H,9-10H2,1-4H3.
What are the key properties of 1-(2-tert-butylphenyl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one?
1-(2-tert-butylphenyl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one has a molecular weight of 261.37 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylphenyl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one is sourced from PubChem (CID 117021896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).