(2S,5R)-1,2,5-trimethylpiperidin-1-ium-3-one

C8H16NO+ — CID 7201180

IUPAC(2S,5R)-1,2,5-trimethylpiperidin-1-ium-3-one
SMILESC[C@@H]1CC(=O)[C@H](C)[NH+](C)C1
InChIInChI=1S/C8H15NO/c1-6-4-8(10)7(2)9(3)5-6/h6-7H,4-5H2,1-3H3/p+1/t6-,7+/m1/s1
InChIKeyGRWGTAUEYJUECS-RQJHMYQMSA-O
MW142.22 g/mol
LogP-0.50
Rot. Bonds

About (2S,5R)-1,2,5-trimethylpiperidin-1-ium-3-one

(2S,5R)-1,2,5-trimethylpiperidin-1-ium-3-one (PubChem CID 7201180) has the molecular formula C8H16NO+ and a molecular weight of 142.22 g/mol. Its IUPAC name is (2S,5R)-1,2,5-trimethylpiperidin-1-ium-3-one.

Molecular Properties

Compound Name(2S,5R)-1,2,5-trimethylpiperidin-1-ium-3-one
PubChem CID7201180
Molecular FormulaC8H16NO+
Molecular Weight142.22 g/mol
Exact Mass142.12
IUPAC Name(2S,5R)-1,2,5-trimethylpiperidin-1-ium-3-one
SMILESC[C@@H]1CC(=O)[C@H](C)[NH+](C)C1
InChIInChI=1S/C8H15NO/c1-6-4-8(10)7(2)9(3)5-6/h6-7H,4-5H2,1-3H3/p+1/t6-,7+/m1/s1
InChIKeyGRWGTAUEYJUECS-RQJHMYQMSA-O
XLogP-0.50
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.22
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R,5R)-5-tert-butyl-1,2-dimethylpiperidin-1-ium-3-one
CID 7201222
2-ethyl-4-methylcyclopentan-1-one
CID 12501280
5-methyl-2-[(4-methyl-2,6-dioxocyclohexyl)methyl]cyclohexane-1,3-dione
CID 2748015
trans-(2R,5S)-2-ethyl-5-methylcyclohexan-1-one
CID 99647050
1,2-dimethylaziridin-1-ium
CID 59383272
(2R,5R)-1-tert-butyl-2,5-dimethylpiperidin-3-one
CID 6556843
2-(2-chloropropan-2-yl)-5-methylcyclohexan-1-one
CID 15563355
(2R,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-1-ium-4-one
CID 7648012
(2S,5S)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-1-ium-4-one
CID 6923948
2-(dimethoxymethyl)-5-methylcyclohexane-1,3-dione
CID 130595738
2-(2-cyclopropylpropan-2-yl)-5-methylcyclohexan-1-one
CID 64765340
trans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one
CID 26447

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1,2,5-trimethylpiperidin-1-ium-3-one?
The IUPAC name of (2S,5R)-1,2,5-trimethylpiperidin-1-ium-3-one (CID 7201180) is (2S,5R)-1,2,5-trimethylpiperidin-1-ium-3-one.
What is the SMILES notation for (2S,5R)-1,2,5-trimethylpiperidin-1-ium-3-one?
The canonical SMILES for (2S,5R)-1,2,5-trimethylpiperidin-1-ium-3-one is C[C@@H]1CC(=O)[C@H](C)[NH+](C)C1.
What is the InChIKey of (2S,5R)-1,2,5-trimethylpiperidin-1-ium-3-one?
The InChIKey is GRWGTAUEYJUECS-RQJHMYQMSA-O. The full InChI is InChI=1S/C8H15NO/c1-6-4-8(10)7(2)9(3)5-6/h6-7H,4-5H2,1-3H3/p+1/t6-,7+/m1/s1.
What are the key properties of (2S,5R)-1,2,5-trimethylpiperidin-1-ium-3-one?
(2S,5R)-1,2,5-trimethylpiperidin-1-ium-3-one has a molecular weight of 142.22 g/mol, XLogP of -0.50, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1,2,5-trimethylpiperidin-1-ium-3-one is sourced from PubChem (CID 7201180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).