2-(3,4-dimethoxyphenyl)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C17H26N2O4 — CID 91769689

IUPAC2-(3,4-dimethoxyphenyl)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2C[C@H](N(C)C)C[C@H]2CO)cc1OC
InChIInChI=1S/C17H26N2O4/c1-18(2)13-9-14(11-20)19(10-13)17(21)8-12-5-6-15(22-3)16(7-12)23-4/h5-7,13-14,20H,8-11H2,1-4H3/t13-,14+/m1/s1
InChIKeyQXXLVSAASRHJIN-KGLIPLIRSA-N
MW322.41 g/mol
LogP0.77
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2-(3,4-dimethoxyphenyl)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 91769689) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID91769689
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2C[C@H](N(C)C)C[C@H]2CO)cc1OC
InChIInChI=1S/C17H26N2O4/c1-18(2)13-9-14(11-20)19(10-13)17(21)8-12-5-6-15(22-3)16(7-12)23-4/h5-7,13-14,20H,8-11H2,1-4H3/t13-,14+/m1/s1
InChIKeyQXXLVSAASRHJIN-KGLIPLIRSA-N
XLogP0.77
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 4048681
2-(3,4-dimethoxyphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethanone
CID 121018911
2-(3,4-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 4167532
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone
CID 82705101
2-(3,4-dimethoxyphenyl)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 3373584
2-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
CID 156604026
[(2S,4R)-1-(2,5-dimethoxyphenyl)sulfonyl-4-(dimethylamino)pyrrolidin-2-yl]methanol
CID 50960968
2-(3,4-dimethoxyphenyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethanone
CID 122251377
[(2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-(5-fluoro-2-methoxyphenyl)naphthalen-2-yl]methanone
CID 175646098
1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 128985487
2-(3,4-dimethoxyphenyl)-1-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110750150
2-(3,4-dimethoxyphenyl)-1-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]ethanone
CID 51126545

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 91769689) is 2-(3,4-dimethoxyphenyl)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is COc1ccc(CC(=O)N2C[C@H](N(C)C)C[C@H]2CO)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is QXXLVSAASRHJIN-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-18(2)13-9-14(11-20)19(10-13)17(21)8-12-5-6-15(22-3)16(7-12)23-4/h5-7,13-14,20H,8-11H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 322.41 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 91769689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).