1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-propan-2-ylpyrrolidin-2-one

C16H23NO3 — CID 104512610

IUPAC1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-propan-2-ylpyrrolidin-2-one
SMILESCOc1ccc(CO)cc1CN1CC(C(C)C)CC1=O
InChIInChI=1S/C16H23NO3/c1-11(2)13-7-16(19)17(8-13)9-14-6-12(10-18)4-5-15(14)20-3/h4-6,11,13,18H,7-10H2,1-3H3
InChIKeyWCIOAJOQUJYVPN-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.19
Rot. Bonds5

About 1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-propan-2-ylpyrrolidin-2-one

1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-propan-2-ylpyrrolidin-2-one (PubChem CID 104512610) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-propan-2-ylpyrrolidin-2-one
PubChem CID104512610
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-propan-2-ylpyrrolidin-2-one
SMILESCOc1ccc(CO)cc1CN1CC(C(C)C)CC1=O
InChIInChI=1S/C16H23NO3/c1-11(2)13-7-16(19)17(8-13)9-14-6-12(10-18)4-5-15(14)20-3/h4-6,11,13,18H,7-10H2,1-3H3
InChIKeyWCIOAJOQUJYVPN-UHFFFAOYSA-N
XLogP2.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrrolidin-2-one
CID 104512631
1-[[4-(hydroxymethyl)phenyl]methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512318
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
1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
CID 23588935
[4-methoxy-3-(propan-2-yloxymethyl)phenyl]methanol
CID 62019697
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-[(4-amino-2-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104510877
1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]-3-methylimidazol-2-one
CID 80583236
[4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methanol
CID 62017644

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-propan-2-ylpyrrolidin-2-one (CID 104512610) is 1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-propan-2-ylpyrrolidin-2-one is COc1ccc(CO)cc1CN1CC(C(C)C)CC1=O.
What is the InChIKey of 1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-propan-2-ylpyrrolidin-2-one?
The InChIKey is WCIOAJOQUJYVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(2)13-7-16(19)17(8-13)9-14-6-12(10-18)4-5-15(14)20-3/h4-6,11,13,18H,7-10H2,1-3H3.
What are the key properties of 1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-propan-2-ylpyrrolidin-2-one?
1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-propan-2-ylpyrrolidin-2-one has a molecular weight of 277.36 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 104512610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).