1-(2-ethoxy-2-oxoethyl)sulfonyl-4-ethylpiperidine-4-carboxylic acid

C12H21NO6S — CID 63125440

IUPAC1-(2-ethoxy-2-oxoethyl)sulfonyl-4-ethylpiperidine-4-carboxylic acid
SMILESCCOC(=O)CS(=O)(=O)N1CCC(CC)(C(=O)O)CC1
InChIInChI=1S/C12H21NO6S/c1-3-12(11(15)16)5-7-13(8-6-12)20(17,18)9-10(14)19-4-2/h3-9H2,1-2H3,(H,15,16)
InChIKeyUYPMNNSLYLNFRL-UHFFFAOYSA-N
MW307.37 g/mol
LogP0.46
Rot. Bonds6

About 1-(2-ethoxy-2-oxoethyl)sulfonyl-4-ethylpiperidine-4-carboxylic acid

1-(2-ethoxy-2-oxoethyl)sulfonyl-4-ethylpiperidine-4-carboxylic acid (PubChem CID 63125440) has the molecular formula C12H21NO6S and a molecular weight of 307.37 g/mol. Its IUPAC name is 1-(2-ethoxy-2-oxoethyl)sulfonyl-4-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethoxy-2-oxoethyl)sulfonyl-4-ethylpiperidine-4-carboxylic acid
PubChem CID63125440
Molecular FormulaC12H21NO6S
Molecular Weight307.37 g/mol
Exact Mass307.11
IUPAC Name1-(2-ethoxy-2-oxoethyl)sulfonyl-4-ethylpiperidine-4-carboxylic acid
SMILESCCOC(=O)CS(=O)(=O)N1CCC(CC)(C(=O)O)CC1
InChIInChI=1S/C12H21NO6S/c1-3-12(11(15)16)5-7-13(8-6-12)20(17,18)9-10(14)19-4-2/h3-9H2,1-2H3,(H,15,16)
InChIKeyUYPMNNSLYLNFRL-UHFFFAOYSA-N
XLogP0.46
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-2-oxoethyl)sulfonyl-4-ethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2-ethoxy-2-oxoethyl)sulfonyl-4-ethylpiperidine-4-carboxylic acid (CID 63125440) is 1-(2-ethoxy-2-oxoethyl)sulfonyl-4-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-ethoxy-2-oxoethyl)sulfonyl-4-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-ethoxy-2-oxoethyl)sulfonyl-4-ethylpiperidine-4-carboxylic acid is CCOC(=O)CS(=O)(=O)N1CCC(CC)(C(=O)O)CC1.
What is the InChIKey of 1-(2-ethoxy-2-oxoethyl)sulfonyl-4-ethylpiperidine-4-carboxylic acid?
The InChIKey is UYPMNNSLYLNFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6S/c1-3-12(11(15)16)5-7-13(8-6-12)20(17,18)9-10(14)19-4-2/h3-9H2,1-2H3,(H,15,16).
What are the key properties of 1-(2-ethoxy-2-oxoethyl)sulfonyl-4-ethylpiperidine-4-carboxylic acid?
1-(2-ethoxy-2-oxoethyl)sulfonyl-4-ethylpiperidine-4-carboxylic acid has a molecular weight of 307.37 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-2-oxoethyl)sulfonyl-4-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63125440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).