1-(2-ethoxyethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid

C12H23NO5S — CID 55176044

IUPAC1-(2-ethoxyethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid
SMILESCCOCCS(=O)(=O)N1CCCC(CC)(C(=O)O)C1
InChIInChI=1S/C12H23NO5S/c1-3-12(11(14)15)6-5-7-13(10-12)19(16,17)9-8-18-4-2/h3-10H2,1-2H3,(H,14,15)
InChIKeyQHNXMYJISDFXJM-UHFFFAOYSA-N
MW293.38 g/mol
LogP0.93
Rot. Bonds7

About 1-(2-ethoxyethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid

1-(2-ethoxyethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid (PubChem CID 55176044) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is 1-(2-ethoxyethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethoxyethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid
PubChem CID55176044
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Name1-(2-ethoxyethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid
SMILESCCOCCS(=O)(=O)N1CCCC(CC)(C(=O)O)C1
InChIInChI=1S/C12H23NO5S/c1-3-12(11(14)15)6-5-7-13(10-12)19(16,17)9-8-18-4-2/h3-10H2,1-2H3,(H,14,15)
InChIKeyQHNXMYJISDFXJM-UHFFFAOYSA-N
XLogP0.93
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-(2-methoxyethylsulfonyl)piperidine-3-carboxylic acid
CID 63136190
3-ethyl-1-(2-methoxyethylsulfamoyl)piperidine-3-carboxylic acid
CID 114814574
1-butylsulfonyl-3-ethylpyrrolidine-3-carboxylic acid
CID 63149529
3-ethyl-1-propan-2-ylsulfonylpiperidine-3-carboxylic acid
CID 63136014
(3R)-1-butylsulfonyl-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97112561
1-(2-methylsulfonylethylsulfonyl)-3-propylpiperidine-3-carboxylic acid
CID 63245394
4-ethyl-1-(2-methoxyethylsulfonyl)piperidine-4-carboxylic acid
CID 63125575
3-ethyl-1-(4-methoxy-4-oxobutyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63149366
1-(2-ethoxyethyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63148735
1-(2-methoxyethylsulfonyl)-3-methylpiperidine-3-carboxylic acid
CID 63136135
[1-(2-ethoxyethylsulfonyl)-3-methylpyrrolidin-3-yl]methanamine
CID 120777128
1-ethylsulfonyl-3-hydroxypiperidine-3-carboxylic acid
CID 130861327

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2-ethoxyethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid (CID 55176044) is 1-(2-ethoxyethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-ethoxyethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-ethoxyethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid is CCOCCS(=O)(=O)N1CCCC(CC)(C(=O)O)C1.
What is the InChIKey of 1-(2-ethoxyethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid?
The InChIKey is QHNXMYJISDFXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-3-12(11(14)15)6-5-7-13(10-12)19(16,17)9-8-18-4-2/h3-10H2,1-2H3,(H,14,15).
What are the key properties of 1-(2-ethoxyethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid?
1-(2-ethoxyethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid has a molecular weight of 293.38 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 55176044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).