(2S,6S)-1-acetyl-3,3-dimethyl-2,6-diphenylpiperidin-4-one

C21H23NO2 — CID 139076949

IUPAC(2S,6S)-1-acetyl-3,3-dimethyl-2,6-diphenylpiperidin-4-one
SMILESCC(=O)N1[C@@H](c2ccccc2)C(C)(C)C(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C21H23NO2/c1-15(23)22-18(16-10-6-4-7-11-16)14-19(24)21(2,3)20(22)17-12-8-5-9-13-17/h4-13,18,20H,14H2,1-3H3/t18-,20-/m0/s1
InChIKeyGOJUOFMMDKRWMV-ICSRJNTNSA-N
MW321.42 g/mol
LogP4.32
Rot. Bonds2

About (2S,6S)-1-acetyl-3,3-dimethyl-2,6-diphenylpiperidin-4-one

(2S,6S)-1-acetyl-3,3-dimethyl-2,6-diphenylpiperidin-4-one (PubChem CID 139076949) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2S,6S)-1-acetyl-3,3-dimethyl-2,6-diphenylpiperidin-4-one.

Molecular Properties

Compound Name(2S,6S)-1-acetyl-3,3-dimethyl-2,6-diphenylpiperidin-4-one
PubChem CID139076949
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(2S,6S)-1-acetyl-3,3-dimethyl-2,6-diphenylpiperidin-4-one
SMILESCC(=O)N1[C@@H](c2ccccc2)C(C)(C)C(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C21H23NO2/c1-15(23)22-18(16-10-6-4-7-11-16)14-19(24)21(2,3)20(22)17-12-8-5-9-13-17/h4-13,18,20H,14H2,1-3H3/t18-,20-/m0/s1
InChIKeyGOJUOFMMDKRWMV-ICSRJNTNSA-N
XLogP4.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,2,2-trimethyl-5-phenylpyrrolidin-3-one
CID 6420665
(2R,3S,6S)-1-acetyl-2,3,6-triphenylpiperidin-4-one
CID 11894627
1-(1-amino-2-phenyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone
CID 58907313
(2S,4R)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-oxazinan-6-one
CID 907479
3-acetyl-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 3850217
1-(3,5-diphenylpyrazolidin-1-yl)ethanone
CID 3126002
(2R,6R)-2,6-bis(4-methoxyphenyl)-3,3-dimethyl-4-oxopiperidine-1-carbaldehyde
CID 139076255
[(4S)-3,3-dimethyl-2-oxo-4-phenylazetidin-1-yl]methyl acetate
CID 10083311
1-(4,5-dimethyl-2-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 71394500
(1E)-N-(2-phenylaziridin-1-yl)ethanimidoyl isocyanate
CID 177465689
2-[(2R,6R)-2-methyl-6-phenylpiperidin-1-yl]-2-oxoacetic acid
CID 164752640
(carbamoylamino) (2S)-1-acetyl-5-phenylpyrrolidine-2-carboxylate
CID 150439119

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-1-acetyl-3,3-dimethyl-2,6-diphenylpiperidin-4-one?
The IUPAC name of (2S,6S)-1-acetyl-3,3-dimethyl-2,6-diphenylpiperidin-4-one (CID 139076949) is (2S,6S)-1-acetyl-3,3-dimethyl-2,6-diphenylpiperidin-4-one.
What is the SMILES notation for (2S,6S)-1-acetyl-3,3-dimethyl-2,6-diphenylpiperidin-4-one?
The canonical SMILES for (2S,6S)-1-acetyl-3,3-dimethyl-2,6-diphenylpiperidin-4-one is CC(=O)N1[C@@H](c2ccccc2)C(C)(C)C(=O)C[C@H]1c1ccccc1.
What is the InChIKey of (2S,6S)-1-acetyl-3,3-dimethyl-2,6-diphenylpiperidin-4-one?
The InChIKey is GOJUOFMMDKRWMV-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H23NO2/c1-15(23)22-18(16-10-6-4-7-11-16)14-19(24)21(2,3)20(22)17-12-8-5-9-13-17/h4-13,18,20H,14H2,1-3H3/t18-,20-/m0/s1.
What are the key properties of (2S,6S)-1-acetyl-3,3-dimethyl-2,6-diphenylpiperidin-4-one?
(2S,6S)-1-acetyl-3,3-dimethyl-2,6-diphenylpiperidin-4-one has a molecular weight of 321.42 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-1-acetyl-3,3-dimethyl-2,6-diphenylpiperidin-4-one is sourced from PubChem (CID 139076949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).