(3R,4S)-1-benzyl-4-hydroxy-3,5,5-trimethylpiperidin-2-one

C15H21NO2 — CID 102330721

IUPAC(3R,4S)-1-benzyl-4-hydroxy-3,5,5-trimethylpiperidin-2-one
SMILESC[C@H]1C(=O)N(Cc2ccccc2)CC(C)(C)[C@H]1O
InChIInChI=1S/C15H21NO2/c1-11-13(17)15(2,3)10-16(14(11)18)9-12-7-5-4-6-8-12/h4-8,11,13,17H,9-10H2,1-3H3/t11-,13+/m1/s1
InChIKeyZDYOKXPNUYYOJB-YPMHNXCESA-N
MW247.34 g/mol
LogP2.05
Rot. Bonds2

About (3R,4S)-1-benzyl-4-hydroxy-3,5,5-trimethylpiperidin-2-one

(3R,4S)-1-benzyl-4-hydroxy-3,5,5-trimethylpiperidin-2-one (PubChem CID 102330721) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-hydroxy-3,5,5-trimethylpiperidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-hydroxy-3,5,5-trimethylpiperidin-2-one
PubChem CID102330721
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(3R,4S)-1-benzyl-4-hydroxy-3,5,5-trimethylpiperidin-2-one
SMILESC[C@H]1C(=O)N(Cc2ccccc2)CC(C)(C)[C@H]1O
InChIInChI=1S/C15H21NO2/c1-11-13(17)15(2,3)10-16(14(11)18)9-12-7-5-4-6-8-12/h4-8,11,13,17H,9-10H2,1-3H3/t11-,13+/m1/s1
InChIKeyZDYOKXPNUYYOJB-YPMHNXCESA-N
XLogP2.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3R)-1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]-N-phenylacetamide
CID 53240006
(3R,4S,6R)-1-benzyl-4-hydroxy-3,6-dimethylpiperidin-2-one
CID 156527480
3-benzyl-5,5-dimethyl-1-(methylamino)-1,4,5a,9a-tetrahydro-3-benzazepin-2-one
CID 71094705
(3S,4S)-1-benzyl-4-ethyl-3-methylpyrrolidin-2-one
CID 59034735
(4R)-1-benzyl-4-hydroxy-4-methylpyrrolidin-2-one
CID 98042329
(4R)-1-benzyl-4-hydroxy-3,3-dimethylpyrrolidine-2,5-dione
CID 100953267
1-benzyl-3,3-dimethyl-4-methylidenepyrrolidin-2-one
CID 11806087
1-benzyl-3-methyl-4-(4-methylpiperazin-1-yl)pyrrolidin-2-one
CID 67896341
3-benzyl-1,5-dimethyl-3-azabicyclo[3.1.0]hexan-2-one
CID 100947193
3-acetyl-1-benzylazetidin-2-one
CID 13222627
(3S)-1-benzyl-3-ethyl-3-fluoroazetidin-2-one
CID 101455407
(1R,5S,6S,7S)-3-benzyl-6-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 2053501

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-4-hydroxy-3,5,5-trimethylpiperidin-2-one?
The IUPAC name of (3R,4S)-1-benzyl-4-hydroxy-3,5,5-trimethylpiperidin-2-one (CID 102330721) is (3R,4S)-1-benzyl-4-hydroxy-3,5,5-trimethylpiperidin-2-one.
What is the SMILES notation for (3R,4S)-1-benzyl-4-hydroxy-3,5,5-trimethylpiperidin-2-one?
The canonical SMILES for (3R,4S)-1-benzyl-4-hydroxy-3,5,5-trimethylpiperidin-2-one is C[C@H]1C(=O)N(Cc2ccccc2)CC(C)(C)[C@H]1O.
What is the InChIKey of (3R,4S)-1-benzyl-4-hydroxy-3,5,5-trimethylpiperidin-2-one?
The InChIKey is ZDYOKXPNUYYOJB-YPMHNXCESA-N. The full InChI is InChI=1S/C15H21NO2/c1-11-13(17)15(2,3)10-16(14(11)18)9-12-7-5-4-6-8-12/h4-8,11,13,17H,9-10H2,1-3H3/t11-,13+/m1/s1.
What are the key properties of (3R,4S)-1-benzyl-4-hydroxy-3,5,5-trimethylpiperidin-2-one?
(3R,4S)-1-benzyl-4-hydroxy-3,5,5-trimethylpiperidin-2-one has a molecular weight of 247.34 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-4-hydroxy-3,5,5-trimethylpiperidin-2-one is sourced from PubChem (CID 102330721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).