1-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-(2-methylphenoxy)ethanone

C18H27NO4 — CID 97117000

IUPAC1-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCOCC[C@]1(CO)CCCN(C(=O)COc2ccccc2C)C1
InChIInChI=1S/C18H27NO4/c1-15-6-3-4-7-16(15)23-12-17(21)19-10-5-8-18(13-19,14-20)9-11-22-2/h3-4,6-7,20H,5,8-14H2,1-2H3/t18-/m1/s1
InChIKeyFIYOYDUAMXTISO-GOSISDBHSA-N
MW321.42 g/mol
LogP2.01
Rot. Bonds7

About 1-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-(2-methylphenoxy)ethanone

1-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-(2-methylphenoxy)ethanone (PubChem CID 97117000) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-(2-methylphenoxy)ethanone
PubChem CID97117000
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name1-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCOCC[C@]1(CO)CCCN(C(=O)COc2ccccc2C)C1
InChIInChI=1S/C18H27NO4/c1-15-6-3-4-7-16(15)23-12-17(21)19-10-5-8-18(13-19,14-20)9-11-22-2/h3-4,6-7,20H,5,8-14H2,1-2H3/t18-/m1/s1
InChIKeyFIYOYDUAMXTISO-GOSISDBHSA-N
XLogP2.01
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 97112903
2-(3,4-dimethylphenoxy)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethanone
CID 97130859
[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-(1-phenylcyclopentyl)methanone
CID 97155834
methyl 4-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-4-oxobutanoate
CID 26411573
1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 97141785
ethyl 4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxylate
CID 110799178
[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-(5-methyl-1H-imidazol-4-yl)methanone
CID 72892757
1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 72854038
[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-[6-(hydroxymethyl)-2-pyridinyl]methanone
CID 72925090
(5-chloro-2-methoxyphenyl)-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone
CID 97142593
[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 97149586
(3-fluoro-4-methoxyphenyl)-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone
CID 97125477

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-(2-methylphenoxy)ethanone?
The IUPAC name of 1-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-(2-methylphenoxy)ethanone (CID 97117000) is 1-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-(2-methylphenoxy)ethanone is COCC[C@]1(CO)CCCN(C(=O)COc2ccccc2C)C1.
What is the InChIKey of 1-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-(2-methylphenoxy)ethanone?
The InChIKey is FIYOYDUAMXTISO-GOSISDBHSA-N. The full InChI is InChI=1S/C18H27NO4/c1-15-6-3-4-7-16(15)23-12-17(21)19-10-5-8-18(13-19,14-20)9-11-22-2/h3-4,6-7,20H,5,8-14H2,1-2H3/t18-/m1/s1.
What are the key properties of 1-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-(2-methylphenoxy)ethanone?
1-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-(2-methylphenoxy)ethanone has a molecular weight of 321.42 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-(2-methylphenoxy)ethanone is sourced from PubChem (CID 97117000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).