(2R,3R)-3-methyl-2-phenylpiperidin-1-ium-4-one

C12H16NO+ — CID 6942386

IUPAC(2R,3R)-3-methyl-2-phenylpiperidin-1-ium-4-one
SMILESC[C@H]1C(=O)CC[NH2+][C@H]1c1ccccc1
InChIInChI=1S/C12H15NO/c1-9-11(14)7-8-13-12(9)10-5-3-2-4-6-10/h2-6,9,12-13H,7-8H2,1H3/p+1/t9-,12+/m0/s1
InChIKeyWXIFLNDOTSRSQF-JOYOIKCWSA-O
MW190.27 g/mol
LogP0.90
Rot. Bonds1

About (2R,3R)-3-methyl-2-phenylpiperidin-1-ium-4-one

(2R,3R)-3-methyl-2-phenylpiperidin-1-ium-4-one (PubChem CID 6942386) has the molecular formula C12H16NO+ and a molecular weight of 190.27 g/mol. Its IUPAC name is (2R,3R)-3-methyl-2-phenylpiperidin-1-ium-4-one.

Molecular Properties

Compound Name(2R,3R)-3-methyl-2-phenylpiperidin-1-ium-4-one
PubChem CID6942386
Molecular FormulaC12H16NO+
Molecular Weight190.27 g/mol
Exact Mass190.12
IUPAC Name(2R,3R)-3-methyl-2-phenylpiperidin-1-ium-4-one
SMILESC[C@H]1C(=O)CC[NH2+][C@H]1c1ccccc1
InChIInChI=1S/C12H15NO/c1-9-11(14)7-8-13-12(9)10-5-3-2-4-6-10/h2-6,9,12-13H,7-8H2,1H3/p+1/t9-,12+/m0/s1
InChIKeyWXIFLNDOTSRSQF-JOYOIKCWSA-O
XLogP0.90
TPSA33.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-methyl-3-phenylcyclopentan-1-one
CID 12573116
(2R,3S,5S,6S)-3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one
CID 7072936
3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one
CID 3672350
(5S,7R)-2-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-3-one
CID 134972896
cis-(4S,5R)-4-methyl-5-phenylcyclohexane-1,3-dione
CID 59919081
(2S,3R)-2-methyl-3-phenylthiirane
CID 134929070
(3R,4R,5S)-3,4-dimethyl-5-phenyloxolan-2-one
CID 101000241
1-chloro-3-methyl-2,6-diphenylpiperidin-4-one
CID 13185093
propan-2-yl (2S,3S)-2-phenylpyrrolidin-1-ium-3-carboxylate
CID 7144552
2,3-diphenylcyclododecane-1,4-dione
CID 101032541
(3R,6S)-3,6-diphenylpiperazine-2,5-dione
CID 11323083
1,4-diphenyl-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 13310359

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-methyl-2-phenylpiperidin-1-ium-4-one?
The IUPAC name of (2R,3R)-3-methyl-2-phenylpiperidin-1-ium-4-one (CID 6942386) is (2R,3R)-3-methyl-2-phenylpiperidin-1-ium-4-one.
What is the SMILES notation for (2R,3R)-3-methyl-2-phenylpiperidin-1-ium-4-one?
The canonical SMILES for (2R,3R)-3-methyl-2-phenylpiperidin-1-ium-4-one is C[C@H]1C(=O)CC[NH2+][C@H]1c1ccccc1.
What is the InChIKey of (2R,3R)-3-methyl-2-phenylpiperidin-1-ium-4-one?
The InChIKey is WXIFLNDOTSRSQF-JOYOIKCWSA-O. The full InChI is InChI=1S/C12H15NO/c1-9-11(14)7-8-13-12(9)10-5-3-2-4-6-10/h2-6,9,12-13H,7-8H2,1H3/p+1/t9-,12+/m0/s1.
What are the key properties of (2R,3R)-3-methyl-2-phenylpiperidin-1-ium-4-one?
(2R,3R)-3-methyl-2-phenylpiperidin-1-ium-4-one has a molecular weight of 190.27 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-methyl-2-phenylpiperidin-1-ium-4-one is sourced from PubChem (CID 6942386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).