(2R,3S,6S)-2-(hydroxymethyl)-3-methyl-6-phenylpiperidin-4-one

C13H17NO2 — CID 11127779

IUPAC(2R,3S,6S)-2-(hydroxymethyl)-3-methyl-6-phenylpiperidin-4-one
SMILESC[C@@H]1C(=O)C[C@@H](c2ccccc2)N[C@H]1CO
InChIInChI=1S/C13H17NO2/c1-9-12(8-15)14-11(7-13(9)16)10-5-3-2-4-6-10/h2-6,9,11-12,14-15H,7-8H2,1H3/t9-,11-,12-/m0/s1
InChIKeyWLTCWFWCYXHZAD-DLOVCJGASA-N
MW219.28 g/mol
LogP1.29
Rot. Bonds2

About (2R,3S,6S)-2-(hydroxymethyl)-3-methyl-6-phenylpiperidin-4-one

(2R,3S,6S)-2-(hydroxymethyl)-3-methyl-6-phenylpiperidin-4-one (PubChem CID 11127779) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (2R,3S,6S)-2-(hydroxymethyl)-3-methyl-6-phenylpiperidin-4-one.

Molecular Properties

Compound Name(2R,3S,6S)-2-(hydroxymethyl)-3-methyl-6-phenylpiperidin-4-one
PubChem CID11127779
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(2R,3S,6S)-2-(hydroxymethyl)-3-methyl-6-phenylpiperidin-4-one
SMILESC[C@@H]1C(=O)C[C@@H](c2ccccc2)N[C@H]1CO
InChIInChI=1S/C13H17NO2/c1-9-12(8-15)14-11(7-13(9)16)10-5-3-2-4-6-10/h2-6,9,11-12,14-15H,7-8H2,1H3/t9-,11-,12-/m0/s1
InChIKeyWLTCWFWCYXHZAD-DLOVCJGASA-N
XLogP1.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-Cyclohexyl-3-(((1S,2R)-2-hydroxy-1-methyl-2-phenylethyl)amino)-1-propanone
CID 51719
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-methyl-3-phenylpropanamide
CID 5459524
3-[(2-Methylpropyl)amino]-3-phenylpropanoic acid
CID 4916334
methyl 2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetate
CID 118712017
N-[(1R)-2-hydroxy-1-phenylethyl]octanamide
CID 44382914
5-Methyl-6-(3-prop-2-enylphenyl)piperidine-2-carboxylic acid
CID 16758882
4-Piperidone, 1-equatorial,3-axial-dimethyl-3-equatorial-hydroxy-6-equatorial-phenyl-, hydrochloride
CID 3039182
4-Piperidone, 3-axial-hydroxy-3-equatorial-methyl-6-equatorial-phenyl-, hydrochloride
CID 3050461
5-Hydroxy-1,5-dimethyl-2-phenylpiperidin-4-one--hydrogen chloride (1/1)
CID 3050463
methyl 2-[(2S,4S,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetate
CID 118712016
methyl 2-[(2R,4R,5S,6S)-4-hydroxy-5-methyl-6-(4-methylphenyl)piperidin-2-yl]acetate
CID 118712018
methyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-methylphenyl)piperidin-2-yl]acetate
CID 118712019

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-2-(hydroxymethyl)-3-methyl-6-phenylpiperidin-4-one?
The IUPAC name of (2R,3S,6S)-2-(hydroxymethyl)-3-methyl-6-phenylpiperidin-4-one (CID 11127779) is (2R,3S,6S)-2-(hydroxymethyl)-3-methyl-6-phenylpiperidin-4-one.
What is the SMILES notation for (2R,3S,6S)-2-(hydroxymethyl)-3-methyl-6-phenylpiperidin-4-one?
The canonical SMILES for (2R,3S,6S)-2-(hydroxymethyl)-3-methyl-6-phenylpiperidin-4-one is C[C@@H]1C(=O)C[C@@H](c2ccccc2)N[C@H]1CO.
What is the InChIKey of (2R,3S,6S)-2-(hydroxymethyl)-3-methyl-6-phenylpiperidin-4-one?
The InChIKey is WLTCWFWCYXHZAD-DLOVCJGASA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-12(8-15)14-11(7-13(9)16)10-5-3-2-4-6-10/h2-6,9,11-12,14-15H,7-8H2,1H3/t9-,11-,12-/m0/s1.
What are the key properties of (2R,3S,6S)-2-(hydroxymethyl)-3-methyl-6-phenylpiperidin-4-one?
(2R,3S,6S)-2-(hydroxymethyl)-3-methyl-6-phenylpiperidin-4-one has a molecular weight of 219.28 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-2-(hydroxymethyl)-3-methyl-6-phenylpiperidin-4-one is sourced from PubChem (CID 11127779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).