2-[(2S,6S)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-1-ium-2-yl]-1-phenylethanone

C22H28NO2+ — CID 11908456

IUPAC2-[(2S,6S)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-1-ium-2-yl]-1-phenylethanone
SMILESC[NH+]1[C@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@@H](O)c1ccccc1
InChIInChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/p+1/t19-,20-,21+/m0/s1
InChIKeyMXYUKLILVYORSK-PCCBWWKXSA-O
MW338.47 g/mol
LogP2.82
Rot. Bonds6

About 2-[(2S,6S)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-1-ium-2-yl]-1-phenylethanone

2-[(2S,6S)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-1-ium-2-yl]-1-phenylethanone (PubChem CID 11908456) has the molecular formula C22H28NO2+ and a molecular weight of 338.47 g/mol. Its IUPAC name is 2-[(2S,6S)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-1-ium-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(2S,6S)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-1-ium-2-yl]-1-phenylethanone
PubChem CID11908456
Molecular FormulaC22H28NO2+
Molecular Weight338.47 g/mol
Exact Mass338.21
IUPAC Name2-[(2S,6S)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-1-ium-2-yl]-1-phenylethanone
SMILESC[NH+]1[C@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@@H](O)c1ccccc1
InChIInChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/p+1/t19-,20-,21+/m0/s1
InChIKeyMXYUKLILVYORSK-PCCBWWKXSA-O
XLogP2.82
TPSA41.74 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(2S,6S)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-1-ium-2-yl]-1-phenylethanone with MolForge

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Related Compounds

2-[6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]-1-phenylethanone chloride
CID 71296873
2-[6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methylpiperidin-2-yl]-1-phenylethanone
CID 162817774
2-[(2R,6S)-2,3,3,4,4,5,5,6-octadeuterio-6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]-1-phenylethanone
CID 89060558
[(2R,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-phenylmethanone
CID 11899996
2-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-1-phenylethanone
CID 10921866
2-cyclopentyl-1-phenylethanol
CID 15629098
2-[(6R)-6-phenacylpiperidin-2-yl]-1-phenylethanone
CID 59710006
4-hydroxy-4-(4-methylphenyl)-1-phenylbutan-1-one
CID 132535803
2-cyclopentyl-1-phenylethanone;hydrochloride
CID 174593040
[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] benzoate;hydrochloride
CID 46230942
[2-(1-methyl-6-phenacylpiperidin-2-yl)-1-phenylethyl] acetate
CID 74412786
2-(3-ethylcyclohexyl)-1-phenylethanone
CID 79428507

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6S)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-1-ium-2-yl]-1-phenylethanone?
The IUPAC name of 2-[(2S,6S)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-1-ium-2-yl]-1-phenylethanone (CID 11908456) is 2-[(2S,6S)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-1-ium-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(2S,6S)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-1-ium-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[(2S,6S)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-1-ium-2-yl]-1-phenylethanone is C[NH+]1[C@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@@H](O)c1ccccc1.
What is the InChIKey of 2-[(2S,6S)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-1-ium-2-yl]-1-phenylethanone?
The InChIKey is MXYUKLILVYORSK-PCCBWWKXSA-O. The full InChI is InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/p+1/t19-,20-,21+/m0/s1.
What are the key properties of 2-[(2S,6S)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-1-ium-2-yl]-1-phenylethanone?
2-[(2S,6S)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-1-ium-2-yl]-1-phenylethanone has a molecular weight of 338.47 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6S)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-1-ium-2-yl]-1-phenylethanone is sourced from PubChem (CID 11908456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).