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

C16H24N2O3 — CID 70783318

IUPAC1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone
SMILESCN(C)C[C@@H]1CN(C(=O)Cc2cccc(O)c2)C[C@@H]1CO
InChIInChI=1S/C16H24N2O3/c1-17(2)8-13-9-18(10-14(13)11-19)16(21)7-12-4-3-5-15(20)6-12/h3-6,13-14,19-20H,7-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyKMWOBJMRBFHAFT-ZIAGYGMSSA-N
MW292.38 g/mol
LogP0.56
Rot. Bonds5

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

1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone (PubChem CID 70783318) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone
PubChem CID70783318
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone
SMILESCN(C)C[C@@H]1CN(C(=O)Cc2cccc(O)c2)C[C@@H]1CO
InChIInChI=1S/C16H24N2O3/c1-17(2)8-13-9-18(10-14(13)11-19)16(21)7-12-4-3-5-15(20)6-12/h3-6,13-14,19-20H,7-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyKMWOBJMRBFHAFT-ZIAGYGMSSA-N
XLogP0.56
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 70787444
1-(3,5-dimethylpiperazin-1-yl)-2-(3-hydroxyphenyl)ethanone
CID 63861899
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 72940228
1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 70721950
1-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluoro-4-methylphenyl)ethanone
CID 72864547
1-(3-ethylpiperidin-1-yl)-2-(3-hydroxyphenyl)ethanone
CID 61399726
2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 70783404
1-[4-(bromomethyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 80677823
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 72863375
[(3R,4R)-4-[(dimethylamino)methyl]-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 70785359
2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]ethanone
CID 171344405
2-(3-hydroxyphenyl)-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 61399745

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone?
The IUPAC name of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone (CID 70783318) is 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone?
The canonical SMILES for 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone is CN(C)C[C@@H]1CN(C(=O)Cc2cccc(O)c2)C[C@@H]1CO.
What is the InChIKey of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone?
The InChIKey is KMWOBJMRBFHAFT-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-17(2)8-13-9-18(10-14(13)11-19)16(21)7-12-4-3-5-15(20)6-12/h3-6,13-14,19-20H,7-11H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone?
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone has a molecular weight of 292.38 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone is sourced from PubChem (CID 70783318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).