2-(2,4-dimethoxyphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C15H21NO4 — CID 79028156

IUPAC2-(2,4-dimethoxyphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC[C@H]2CO)c(OC)c1
InChIInChI=1S/C15H21NO4/c1-19-13-6-5-11(14(9-13)20-2)8-15(18)16-7-3-4-12(16)10-17/h5-6,9,12,17H,3-4,7-8,10H2,1-2H3/t12-/m0/s1
InChIKeyHJEKJPKGWAELIN-LBPRGKRZSA-N
MW279.34 g/mol
LogP1.23
Rot. Bonds5

About 2-(2,4-dimethoxyphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2-(2,4-dimethoxyphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 79028156) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(2,4-dimethoxyphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dimethoxyphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID79028156
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-(2,4-dimethoxyphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC[C@H]2CO)c(OC)c1
InChIInChI=1S/C15H21NO4/c1-19-13-6-5-11(14(9-13)20-2)8-15(18)16-7-3-4-12(16)10-17/h5-6,9,12,17H,3-4,7-8,10H2,1-2H3/t12-/m0/s1
InChIKeyHJEKJPKGWAELIN-LBPRGKRZSA-N
XLogP1.23
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 43421553
2-(2,4-dimethoxyphenyl)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone
CID 95596058
2-(2,4-dimethoxyphenyl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone
CID 56812244
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 40920690
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 66262478
2-(2,4-dimethoxyphenyl)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 110767883
(2-amino-5-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55138072
(2-amino-4-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 115413023
2-(2,4-dimethoxyphenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 39959114
1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 116636305
2-(4-ethoxyphenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61408770
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 110806584

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,4-dimethoxyphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 79028156) is 2-(2,4-dimethoxyphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dimethoxyphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dimethoxyphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is COc1ccc(CC(=O)N2CCC[C@H]2CO)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is HJEKJPKGWAELIN-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21NO4/c1-19-13-6-5-11(14(9-13)20-2)8-15(18)16-7-3-4-12(16)10-17/h5-6,9,12,17H,3-4,7-8,10H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-(2,4-dimethoxyphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2-(2,4-dimethoxyphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 279.34 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 79028156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).