1-[(3S,4S)-1-benzyl-4-hydroxy-4-methylpiperidin-3-yl]ethanone

C15H21NO2 — CID 54122548

IUPAC1-[(3S,4S)-1-benzyl-4-hydroxy-4-methylpiperidin-3-yl]ethanone
SMILESCC(=O)[C@H]1CN(Cc2ccccc2)CC[C@]1(C)O
InChIInChI=1S/C15H21NO2/c1-12(17)14-11-16(9-8-15(14,2)18)10-13-6-4-3-5-7-13/h3-7,14,18H,8-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyNOTKBKFGSBBHON-CABCVRRESA-N
MW247.34 g/mol
LogP1.85
Rot. Bonds3

About 1-[(3S,4S)-1-benzyl-4-hydroxy-4-methylpiperidin-3-yl]ethanone

1-[(3S,4S)-1-benzyl-4-hydroxy-4-methylpiperidin-3-yl]ethanone (PubChem CID 54122548) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[(3S,4S)-1-benzyl-4-hydroxy-4-methylpiperidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-1-benzyl-4-hydroxy-4-methylpiperidin-3-yl]ethanone
PubChem CID54122548
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-[(3S,4S)-1-benzyl-4-hydroxy-4-methylpiperidin-3-yl]ethanone
SMILESCC(=O)[C@H]1CN(Cc2ccccc2)CC[C@]1(C)O
InChIInChI=1S/C15H21NO2/c1-12(17)14-11-16(9-8-15(14,2)18)10-13-6-4-3-5-7-13/h3-7,14,18H,8-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyNOTKBKFGSBBHON-CABCVRRESA-N
XLogP1.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-1-benzyl-4-methylpiperidine-3,4-diol
CID 69059860
4-[[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl]benzoic acid
CID 56758982
1-(4-hydroxy-4-methyl-1-phenylpiperidin-3-yl)ethanone
CID 57060479
N-[(1-benzyl-4-hydroxy-4-methylpiperidin-3-yl)methyl]methanesulfonamide
CID 139343550
1-benzyl-4-methylpiperidin-4-ol
CID 10845913
1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid
CID 5081554
3-(1-benzyl-4-hydroxypiperidin-4-yl)pentan-2-one
CID 145155415
1-benzyl-3-methyl-4-phenylpiperidin-4-ol
CID 3829784
2-(1-benzyl-4,4-dimethylpiperidin-3-yl)ethanol
CID 117025569
4,4-dimethyl-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 117025480
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923
6-benzyl-6-azaspiro[2.5]octan-8-ol
CID 66783213

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-1-benzyl-4-hydroxy-4-methylpiperidin-3-yl]ethanone?
The IUPAC name of 1-[(3S,4S)-1-benzyl-4-hydroxy-4-methylpiperidin-3-yl]ethanone (CID 54122548) is 1-[(3S,4S)-1-benzyl-4-hydroxy-4-methylpiperidin-3-yl]ethanone.
What is the SMILES notation for 1-[(3S,4S)-1-benzyl-4-hydroxy-4-methylpiperidin-3-yl]ethanone?
The canonical SMILES for 1-[(3S,4S)-1-benzyl-4-hydroxy-4-methylpiperidin-3-yl]ethanone is CC(=O)[C@H]1CN(Cc2ccccc2)CC[C@]1(C)O.
What is the InChIKey of 1-[(3S,4S)-1-benzyl-4-hydroxy-4-methylpiperidin-3-yl]ethanone?
The InChIKey is NOTKBKFGSBBHON-CABCVRRESA-N. The full InChI is InChI=1S/C15H21NO2/c1-12(17)14-11-16(9-8-15(14,2)18)10-13-6-4-3-5-7-13/h3-7,14,18H,8-11H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of 1-[(3S,4S)-1-benzyl-4-hydroxy-4-methylpiperidin-3-yl]ethanone?
1-[(3S,4S)-1-benzyl-4-hydroxy-4-methylpiperidin-3-yl]ethanone has a molecular weight of 247.34 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-1-benzyl-4-hydroxy-4-methylpiperidin-3-yl]ethanone is sourced from PubChem (CID 54122548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).