4-ethyl-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid

C11H19NO5S — CID 114427207

IUPAC4-ethyl-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid
SMILESCCC1CCN(C(=O)CS(C)(=O)=O)C(C(=O)O)C1
InChIInChI=1S/C11H19NO5S/c1-3-8-4-5-12(9(6-8)11(14)15)10(13)7-18(2,16)17/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyKBYNTXXKQJCRNJ-UHFFFAOYSA-N
MW277.34 g/mol
LogP0.13
Rot. Bonds4

About 4-ethyl-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid

4-ethyl-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid (PubChem CID 114427207) has the molecular formula C11H19NO5S and a molecular weight of 277.34 g/mol. Its IUPAC name is 4-ethyl-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid
PubChem CID114427207
Molecular FormulaC11H19NO5S
Molecular Weight277.34 g/mol
Exact Mass277.10
IUPAC Name4-ethyl-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid
SMILESCCC1CCN(C(=O)CS(C)(=O)=O)C(C(=O)O)C1
InChIInChI=1S/C11H19NO5S/c1-3-8-4-5-12(9(6-8)11(14)15)10(13)7-18(2,16)17/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyKBYNTXXKQJCRNJ-UHFFFAOYSA-N
XLogP0.13
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-butanoyl-4-ethylpiperidine-2-carboxylic acid
CID 114426953
4-ethyl-1-(2-methylsulfonylethylcarbamoyl)piperidine-2-carboxylic acid
CID 114430229
1-(2-ethoxyacetyl)-4-ethylpiperidine-2-carboxylic acid
CID 114426976
4-ethyl-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid
CID 114427038
(2S)-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid
CID 66263848
4-ethyl-1-(3-propoxypropanoyl)piperidine-2-carboxylic acid
CID 114427347
4-ethyl-1-[2-(propylamino)acetyl]piperidine-2-carboxylic acid
CID 114429674
4-ethyl-1-(2-pyrrolidin-2-ylacetyl)piperidine-2-carboxylic acid
CID 114429627
1-(cyclopropylcarbamoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427375
4-ethyl-1-[(Z)-2-methylpent-2-enoyl]piperidine-2-carboxylic acid
CID 114427226
1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-ethylpiperidine-2-carboxylic acid
CID 114427118
1-(2,6-dimethylthiomorpholine-4-carbonyl)-4-ethylpiperidine-2-carboxylic acid
CID 114430408

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid?
The IUPAC name of 4-ethyl-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid (CID 114427207) is 4-ethyl-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid?
The canonical SMILES for 4-ethyl-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid is CCC1CCN(C(=O)CS(C)(=O)=O)C(C(=O)O)C1.
What is the InChIKey of 4-ethyl-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid?
The InChIKey is KBYNTXXKQJCRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5S/c1-3-8-4-5-12(9(6-8)11(14)15)10(13)7-18(2,16)17/h8-9H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 4-ethyl-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid?
4-ethyl-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid has a molecular weight of 277.34 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 114427207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).