1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone

C15H21NO5 — CID 155499186

IUPAC1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
SMILESCOc1cccc(OCC(=O)N2CC[C@H](O)[C@H](CO)C2)c1
InChIInChI=1S/C15H21NO5/c1-20-12-3-2-4-13(7-12)21-10-15(19)16-6-5-14(18)11(8-16)9-17/h2-4,7,11,14,17-18H,5-6,8-10H2,1H3/t11-,14-/m0/s1
InChIKeyFPYCRYJMTOWPKX-FZMZJTMJSA-N
MW295.33 g/mol
LogP0.28
Rot. Bonds5

About 1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone

1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone (PubChem CID 155499186) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is 1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
PubChem CID155499186
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
SMILESCOc1cccc(OCC(=O)N2CC[C@H](O)[C@H](CO)C2)c1
InChIInChI=1S/C15H21NO5/c1-20-12-3-2-4-13(7-12)21-10-15(19)16-6-5-14(18)11(8-16)9-17/h2-4,7,11,14,17-18H,5-6,8-10H2,1H3/t11-,14-/m0/s1
InChIKeyFPYCRYJMTOWPKX-FZMZJTMJSA-N
XLogP0.28
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methoxyphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]ethanone
CID 124574816
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 124687485
1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3-methoxyphenoxy)ethanone;hydrochloride
CID 154920719
2-(3-aminophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114677451
3-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3-oxopropanoate
CID 2050396
2-(3-ethylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66262044
1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride
CID 119414905
2-(3-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 56698277
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 66262261
1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 122257818
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 90495002
2-(3-methoxyphenoxy)-1-[2-(4-methylphenyl)morpholin-4-yl]ethanone
CID 121134803

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone?
The IUPAC name of 1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone (CID 155499186) is 1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone is COc1cccc(OCC(=O)N2CC[C@H](O)[C@H](CO)C2)c1.
What is the InChIKey of 1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone?
The InChIKey is FPYCRYJMTOWPKX-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H21NO5/c1-20-12-3-2-4-13(7-12)21-10-15(19)16-6-5-14(18)11(8-16)9-17/h2-4,7,11,14,17-18H,5-6,8-10H2,1H3/t11-,14-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone?
1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone has a molecular weight of 295.33 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone is sourced from PubChem (CID 155499186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).