1-[(2S)-2-ethyl-1-methylpiperidin-4-yl]-2,2-dimethylpropan-1-one

C13H25NO — CID 177325234

IUPAC1-[(2S)-2-ethyl-1-methylpiperidin-4-yl]-2,2-dimethylpropan-1-one
SMILESCC[C@H]1CC(C(=O)C(C)(C)C)CCN1C
InChIInChI=1S/C13H25NO/c1-6-11-9-10(7-8-14(11)5)12(15)13(2,3)4/h10-11H,6-9H2,1-5H3/t10?,11-/m0/s1
InChIKeyGDUHYIXZRYLZSX-DTIOYNMSSA-N
MW211.35 g/mol
LogP2.72
Rot. Bonds2

About 1-[(2S)-2-ethyl-1-methylpiperidin-4-yl]-2,2-dimethylpropan-1-one

1-[(2S)-2-ethyl-1-methylpiperidin-4-yl]-2,2-dimethylpropan-1-one (PubChem CID 177325234) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 1-[(2S)-2-ethyl-1-methylpiperidin-4-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-ethyl-1-methylpiperidin-4-yl]-2,2-dimethylpropan-1-one
PubChem CID177325234
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name1-[(2S)-2-ethyl-1-methylpiperidin-4-yl]-2,2-dimethylpropan-1-one
SMILESCC[C@H]1CC(C(=O)C(C)(C)C)CCN1C
InChIInChI=1S/C13H25NO/c1-6-11-9-10(7-8-14(11)5)12(15)13(2,3)4/h10-11H,6-9H2,1-5H3/t10?,11-/m0/s1
InChIKeyGDUHYIXZRYLZSX-DTIOYNMSSA-N
XLogP2.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-ethyl-1-methylpyrrolidine-3-carboxylic acid
CID 20810105
1-[(2R,4R)-1,4-dimethylpiperidin-2-yl]-2,2-dimethylpropan-1-one
CID 167367783
1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2,2-dimethylpropan-1-one
CID 168727093
1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2,2-dimethylpropan-1-one
CID 171445163
(2R)-2-ethyl-1-methylpiperidine
CID 67552955
1-(1,3-dimethylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 59900109
1-[4-(2,2-dimethylpropanoyl)cyclohexyl]-2,2-dimethylbutan-1-one
CID 146364197
2,2-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)propan-1-one
CID 118217451
2,2-dimethyl-1-[(3R)-1-methylpiperidin-3-yl]propan-1-one
CID 155222976
2,2-dimethyl-1-(3-propanoylcyclohexyl)propan-1-one
CID 166711162
tert-butyl (2S,4S)-1,2-dimethylpiperidine-4-carboxylate;propane
CID 177325275
2-ethyl-1-propan-2-ylpiperidine-4-carboxylic acid
CID 54268210

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-ethyl-1-methylpiperidin-4-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2S)-2-ethyl-1-methylpiperidin-4-yl]-2,2-dimethylpropan-1-one (CID 177325234) is 1-[(2S)-2-ethyl-1-methylpiperidin-4-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2S)-2-ethyl-1-methylpiperidin-4-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2S)-2-ethyl-1-methylpiperidin-4-yl]-2,2-dimethylpropan-1-one is CC[C@H]1CC(C(=O)C(C)(C)C)CCN1C.
What is the InChIKey of 1-[(2S)-2-ethyl-1-methylpiperidin-4-yl]-2,2-dimethylpropan-1-one?
The InChIKey is GDUHYIXZRYLZSX-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H25NO/c1-6-11-9-10(7-8-14(11)5)12(15)13(2,3)4/h10-11H,6-9H2,1-5H3/t10?,11-/m0/s1.
What are the key properties of 1-[(2S)-2-ethyl-1-methylpiperidin-4-yl]-2,2-dimethylpropan-1-one?
1-[(2S)-2-ethyl-1-methylpiperidin-4-yl]-2,2-dimethylpropan-1-one has a molecular weight of 211.35 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-ethyl-1-methylpiperidin-4-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 177325234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).