1-[(2S)-1-methylpiperidin-1-ium-2-yl]propan-2-one

C9H18NO+ — CID 6946847

IUPAC1-[(2S)-1-methylpiperidin-1-ium-2-yl]propan-2-one
SMILESCC(=O)C[C@@H]1CCCC[NH+]1C
InChIInChI=1S/C9H17NO/c1-8(11)7-9-5-3-4-6-10(9)2/h9H,3-7H2,1-2H3/p+1/t9-/m0/s1
InChIKeyTYHJMEIBGDDCPA-VIFPVBQESA-O
MW156.25 g/mol
LogP0.03
Rot. Bonds2

About 1-[(2S)-1-methylpiperidin-1-ium-2-yl]propan-2-one

1-[(2S)-1-methylpiperidin-1-ium-2-yl]propan-2-one (PubChem CID 6946847) has the molecular formula C9H18NO+ and a molecular weight of 156.25 g/mol. Its IUPAC name is 1-[(2S)-1-methylpiperidin-1-ium-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2S)-1-methylpiperidin-1-ium-2-yl]propan-2-one
PubChem CID6946847
Molecular FormulaC9H18NO+
Molecular Weight156.25 g/mol
Exact Mass156.14
IUPAC Name1-[(2S)-1-methylpiperidin-1-ium-2-yl]propan-2-one
SMILESCC(=O)C[C@@H]1CCCC[NH+]1C
InChIInChI=1S/C9H17NO/c1-8(11)7-9-5-3-4-6-10(9)2/h9H,3-7H2,1-2H3/p+1/t9-/m0/s1
InChIKeyTYHJMEIBGDDCPA-VIFPVBQESA-O
XLogP0.03
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-butyl-1-methylpiperidin-1-ium acetate
CID 171570799
1-cyclohexadecylpropan-2-one
CID 175123721
(2S)-1-methylpiperidin-1-ium-2-carboxylate
CID 6993265
1-(2-ethylcyclohexyl)propan-2-one
CID 79429645
1-[(1R,2R)-2-aminocyclohexyl]propan-2-one
CID 178190892
1-(2-aminopiperidin-1-ium-1-yl)propan-2-one
CID 163167772
1,2-dimethylpyrrolidin-1-ium acetate
CID 171570831
1-[(2R)-azepan-2-yl]propan-2-one
CID 97048950
2-ethyl-1-pentylpiperidin-1-ium acetate
CID 171571293
1-butyl-2-propylpiperidin-1-ium acetate
CID 171570137
1-(dicyclohexylamino)propan-2-one
CID 43219211
5-cyclopentylpentan-2-one
CID 18433881

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-methylpiperidin-1-ium-2-yl]propan-2-one?
The IUPAC name of 1-[(2S)-1-methylpiperidin-1-ium-2-yl]propan-2-one (CID 6946847) is 1-[(2S)-1-methylpiperidin-1-ium-2-yl]propan-2-one.
What is the SMILES notation for 1-[(2S)-1-methylpiperidin-1-ium-2-yl]propan-2-one?
The canonical SMILES for 1-[(2S)-1-methylpiperidin-1-ium-2-yl]propan-2-one is CC(=O)C[C@@H]1CCCC[NH+]1C.
What is the InChIKey of 1-[(2S)-1-methylpiperidin-1-ium-2-yl]propan-2-one?
The InChIKey is TYHJMEIBGDDCPA-VIFPVBQESA-O. The full InChI is InChI=1S/C9H17NO/c1-8(11)7-9-5-3-4-6-10(9)2/h9H,3-7H2,1-2H3/p+1/t9-/m0/s1.
What are the key properties of 1-[(2S)-1-methylpiperidin-1-ium-2-yl]propan-2-one?
1-[(2S)-1-methylpiperidin-1-ium-2-yl]propan-2-one has a molecular weight of 156.25 g/mol, XLogP of 0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-methylpiperidin-1-ium-2-yl]propan-2-one is sourced from PubChem (CID 6946847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).