1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methoxyphenyl)ethanone

C18H27NO4 — CID 72903184

IUPAC1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOC[C@]1(O)CCN(C(=O)Cc2ccccc2OC)CC1(C)C
InChIInChI=1S/C18H27NO4/c1-17(2)12-19(10-9-18(17,21)13-22-3)16(20)11-14-7-5-6-8-15(14)23-4/h5-8,21H,9-13H2,1-4H3/t18-/m1/s1
InChIKeyWVHHNPOINCUTEL-GOSISDBHSA-N
MW321.42 g/mol
LogP1.87
Rot. Bonds5

About 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methoxyphenyl)ethanone

1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methoxyphenyl)ethanone (PubChem CID 72903184) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methoxyphenyl)ethanone
PubChem CID72903184
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOC[C@]1(O)CCN(C(=O)Cc2ccccc2OC)CC1(C)C
InChIInChI=1S/C18H27NO4/c1-17(2)12-19(10-9-18(17,21)13-22-3)16(20)11-14-7-5-6-8-15(14)23-4/h5-8,21H,9-13H2,1-4H3/t18-/m1/s1
InChIKeyWVHHNPOINCUTEL-GOSISDBHSA-N
XLogP1.87
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methoxyphenyl)ethanone with MolForge

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Related Compounds

2-(2-chloro-4-fluorophenyl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethanone
CID 70714801
1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 78085236
ethyl 4-[2-(2-methoxyphenyl)acetyl]piperazine-1-carboxylate
CID 694651
1-(4-hydroxy-4-methyl-2,3-dihydroquinolin-1-yl)-2-(2-methoxyphenyl)ethanone
CID 110709639
6-[2-(2-methoxyphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119128135
2-(2-methoxyphenyl)-1-(4-methylpiperazin-4-ium-1-yl)ethanone
CID 4739078
1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 156603645
2-(2,4-dimethoxyphenyl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727352
(3R)-1-[2-(2-methoxyphenyl)acetyl]-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92601435
1-[2-benzyl-2-(hydroxymethyl)morpholin-4-yl]-2-(2-methoxyphenyl)ethanone
CID 132777548
1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone
CID 80661576
2-(2-methoxyphenyl)-1-[4-methyl-4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 110114408

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methoxyphenyl)ethanone?
The IUPAC name of 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methoxyphenyl)ethanone (CID 72903184) is 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methoxyphenyl)ethanone is COC[C@]1(O)CCN(C(=O)Cc2ccccc2OC)CC1(C)C.
What is the InChIKey of 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methoxyphenyl)ethanone?
The InChIKey is WVHHNPOINCUTEL-GOSISDBHSA-N. The full InChI is InChI=1S/C18H27NO4/c1-17(2)12-19(10-9-18(17,21)13-22-3)16(20)11-14-7-5-6-8-15(14)23-4/h5-8,21H,9-13H2,1-4H3/t18-/m1/s1.
What are the key properties of 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methoxyphenyl)ethanone?
1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methoxyphenyl)ethanone has a molecular weight of 321.42 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 72903184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).