3-ethyl-1-(2-ethylsulfonylethyl)piperidine-3-carboxylic acid

C12H23NO4S — CID 63136956

IUPAC3-ethyl-1-(2-ethylsulfonylethyl)piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(CCS(=O)(=O)CC)C1
InChIInChI=1S/C12H23NO4S/c1-3-12(11(14)15)6-5-7-13(10-12)8-9-18(16,17)4-2/h3-10H2,1-2H3,(H,14,15)
InChIKeyACESWPKGKYGLHC-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.00
Rot. Bonds6

About 3-ethyl-1-(2-ethylsulfonylethyl)piperidine-3-carboxylic acid

3-ethyl-1-(2-ethylsulfonylethyl)piperidine-3-carboxylic acid (PubChem CID 63136956) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-ethyl-1-(2-ethylsulfonylethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(2-ethylsulfonylethyl)piperidine-3-carboxylic acid
PubChem CID63136956
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name3-ethyl-1-(2-ethylsulfonylethyl)piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(CCS(=O)(=O)CC)C1
InChIInChI=1S/C12H23NO4S/c1-3-12(11(14)15)6-5-7-13(10-12)8-9-18(16,17)4-2/h3-10H2,1-2H3,(H,14,15)
InChIKeyACESWPKGKYGLHC-UHFFFAOYSA-N
XLogP1.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2-ethylsulfonylethyl)piperidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(2-ethylsulfonylethyl)piperidine-3-carboxylic acid (CID 63136956) is 3-ethyl-1-(2-ethylsulfonylethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(2-ethylsulfonylethyl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(2-ethylsulfonylethyl)piperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(CCS(=O)(=O)CC)C1.
What is the InChIKey of 3-ethyl-1-(2-ethylsulfonylethyl)piperidine-3-carboxylic acid?
The InChIKey is ACESWPKGKYGLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-3-12(11(14)15)6-5-7-13(10-12)8-9-18(16,17)4-2/h3-10H2,1-2H3,(H,14,15).
What are the key properties of 3-ethyl-1-(2-ethylsulfonylethyl)piperidine-3-carboxylic acid?
3-ethyl-1-(2-ethylsulfonylethyl)piperidine-3-carboxylic acid has a molecular weight of 277.39 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2-ethylsulfonylethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 63136956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).