4-tert-butyl-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrrolidin-2-one

C17H25NO3 — CID 104512631

IUPAC4-tert-butyl-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrrolidin-2-one
SMILESCOc1ccc(CO)cc1CN1CC(C(C)(C)C)CC1=O
InChIInChI=1S/C17H25NO3/c1-17(2,3)14-8-16(20)18(10-14)9-13-7-12(11-19)5-6-15(13)21-4/h5-7,14,19H,8-11H2,1-4H3
InChIKeyBSTUUIMZKUCQMH-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.58
Rot. Bonds4

About 4-tert-butyl-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrrolidin-2-one

4-tert-butyl-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrrolidin-2-one (PubChem CID 104512631) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-tert-butyl-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-tert-butyl-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrrolidin-2-one
PubChem CID104512631
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name4-tert-butyl-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrrolidin-2-one
SMILESCOc1ccc(CO)cc1CN1CC(C(C)(C)C)CC1=O
InChIInChI=1S/C17H25NO3/c1-17(2,3)14-8-16(20)18(10-14)9-13-7-12(11-19)5-6-15(13)21-4/h5-7,14,19H,8-11H2,1-4H3
InChIKeyBSTUUIMZKUCQMH-UHFFFAOYSA-N
XLogP2.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512610
1-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylpyrrolidin-2-one
CID 104512466
1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrrolidin-2-one
CID 62018410
4-amino-1-[(5-ethyl-2-methoxyphenyl)methyl]pyrrolidin-2-one
CID 82159584
1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]-3-methylpyrrolidine-2,5-dione
CID 62019696
4-amino-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-2-one
CID 82159314
1-[(3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 13422557
1-[(5-amino-2-chlorophenyl)methyl]-4-tert-butylpyrrolidin-2-one
CID 104510943
1-[(2-amino-5-chlorophenyl)methyl]-4-tert-butylpyrrolidin-2-one
CID 104510939
1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]-3-methylimidazol-2-one
CID 80583236
1-[(3-aminophenyl)methyl]-4-tert-butylpyrrolidin-2-one
CID 104510947
[4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methanol
CID 62017644

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 4-tert-butyl-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrrolidin-2-one (CID 104512631) is 4-tert-butyl-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-tert-butyl-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 4-tert-butyl-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrrolidin-2-one is COc1ccc(CO)cc1CN1CC(C(C)(C)C)CC1=O.
What is the InChIKey of 4-tert-butyl-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrrolidin-2-one?
The InChIKey is BSTUUIMZKUCQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(2,3)14-8-16(20)18(10-14)9-13-7-12(11-19)5-6-15(13)21-4/h5-7,14,19H,8-11H2,1-4H3.
What are the key properties of 4-tert-butyl-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrrolidin-2-one?
4-tert-butyl-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrrolidin-2-one has a molecular weight of 291.39 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 104512631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).