1-(3-ethoxy-3-oxopropyl)sulfonyl-3-methylpiperidine-2-carboxylic acid

C12H21NO6S — CID 107070056

IUPAC1-(3-ethoxy-3-oxopropyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
SMILESCCOC(=O)CCS(=O)(=O)N1CCCC(C)C1C(=O)O
InChIInChI=1S/C12H21NO6S/c1-3-19-10(14)6-8-20(17,18)13-7-4-5-9(2)11(13)12(15)16/h9,11H,3-8H2,1-2H3,(H,15,16)
InChIKeyKTBXWKMBIDFIGL-UHFFFAOYSA-N
MW307.37 g/mol
LogP0.45
Rot. Bonds6

About 1-(3-ethoxy-3-oxopropyl)sulfonyl-3-methylpiperidine-2-carboxylic acid

1-(3-ethoxy-3-oxopropyl)sulfonyl-3-methylpiperidine-2-carboxylic acid (PubChem CID 107070056) has the molecular formula C12H21NO6S and a molecular weight of 307.37 g/mol. Its IUPAC name is 1-(3-ethoxy-3-oxopropyl)sulfonyl-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethoxy-3-oxopropyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
PubChem CID107070056
Molecular FormulaC12H21NO6S
Molecular Weight307.37 g/mol
Exact Mass307.11
IUPAC Name1-(3-ethoxy-3-oxopropyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
SMILESCCOC(=O)CCS(=O)(=O)N1CCCC(C)C1C(=O)O
InChIInChI=1S/C12H21NO6S/c1-3-19-10(14)6-8-20(17,18)13-7-4-5-9(2)11(13)12(15)16/h9,11H,3-8H2,1-2H3,(H,15,16)
InChIKeyKTBXWKMBIDFIGL-UHFFFAOYSA-N
XLogP0.45
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 ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(3-ethoxy-3-oxopropyl)sulfonylpiperidin-2-yl]acetic acid
CID 61459168
1-(cyclopropylmethylsulfonyl)-3-methylpiperidine-2-carboxylic acid
CID 107070042
1-(3-ethoxy-3-oxopropyl)sulfonyl-3,3-dimethylpiperidine-2-carboxylic acid
CID 106831643
1-(2-methoxyethylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid
CID 104937263
3-(2-ethoxycarbonylpiperidin-1-yl)sulfonylpropanoic acid
CID 43648308
(2S)-1-(3-ethoxy-3-oxopropyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 61459284
(2R,3S)-3-methyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]piperidine-2-carboxylic acid
CID 129347615
(2R,3R)-3-methyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]piperidine-2-carboxylic acid
CID 129347613
1-[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071482
3-methyl-1-(methylsulfamoyl)piperidine-2-carboxylic acid
CID 107070134
1-(ethoxycarbonylsulfamoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776352
ethyl 2-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylacetate
CID 115312338

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-3-oxopropyl)sulfonyl-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(3-ethoxy-3-oxopropyl)sulfonyl-3-methylpiperidine-2-carboxylic acid (CID 107070056) is 1-(3-ethoxy-3-oxopropyl)sulfonyl-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-ethoxy-3-oxopropyl)sulfonyl-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(3-ethoxy-3-oxopropyl)sulfonyl-3-methylpiperidine-2-carboxylic acid is CCOC(=O)CCS(=O)(=O)N1CCCC(C)C1C(=O)O.
What is the InChIKey of 1-(3-ethoxy-3-oxopropyl)sulfonyl-3-methylpiperidine-2-carboxylic acid?
The InChIKey is KTBXWKMBIDFIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6S/c1-3-19-10(14)6-8-20(17,18)13-7-4-5-9(2)11(13)12(15)16/h9,11H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 1-(3-ethoxy-3-oxopropyl)sulfonyl-3-methylpiperidine-2-carboxylic acid?
1-(3-ethoxy-3-oxopropyl)sulfonyl-3-methylpiperidine-2-carboxylic acid has a molecular weight of 307.37 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-3-oxopropyl)sulfonyl-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107070056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).