2-[1-(3-ethoxy-3-oxopropyl)sulfonylpiperidin-2-yl]acetic acid

C12H21NO6S — CID 61459168

IUPAC2-[1-(3-ethoxy-3-oxopropyl)sulfonylpiperidin-2-yl]acetic acid
SMILESCCOC(=O)CCS(=O)(=O)N1CCCCC1CC(=O)O
InChIInChI=1S/C12H21NO6S/c1-2-19-12(16)6-8-20(17,18)13-7-4-3-5-10(13)9-11(14)15/h10H,2-9H2,1H3,(H,14,15)
InChIKeyBJSITBRWJFOZHZ-UHFFFAOYSA-N
MW307.37 g/mol
LogP0.60
Rot. Bonds7

About 2-[1-(3-ethoxy-3-oxopropyl)sulfonylpiperidin-2-yl]acetic acid

2-[1-(3-ethoxy-3-oxopropyl)sulfonylpiperidin-2-yl]acetic acid (PubChem CID 61459168) has the molecular formula C12H21NO6S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-[1-(3-ethoxy-3-oxopropyl)sulfonylpiperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-ethoxy-3-oxopropyl)sulfonylpiperidin-2-yl]acetic acid
PubChem CID61459168
Molecular FormulaC12H21NO6S
Molecular Weight307.37 g/mol
Exact Mass307.11
IUPAC Name2-[1-(3-ethoxy-3-oxopropyl)sulfonylpiperidin-2-yl]acetic acid
SMILESCCOC(=O)CCS(=O)(=O)N1CCCCC1CC(=O)O
InChIInChI=1S/C12H21NO6S/c1-2-19-12(16)6-8-20(17,18)13-7-4-3-5-10(13)9-11(14)15/h10H,2-9H2,1H3,(H,14,15)
InChIKeyBJSITBRWJFOZHZ-UHFFFAOYSA-N
XLogP0.60
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-(3-ethoxy-3-oxopropyl)sulfonylpiperidin-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(2-methylsulfonylethylsulfonyl)piperidin-2-yl]acetic acid
CID 63245000
3-(2-ethoxycarbonylpiperidin-1-yl)sulfonylpropanoic acid
CID 43648308
2-(1-ethylsulfonylpyrrolidin-2-yl)acetic acid
CID 61372468
1-(3-ethoxy-3-oxopropyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
CID 107070056
3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid
CID 116634341
1-(3-ethoxy-3-oxopropyl)sulfonyl-3,3-dimethylpiperidine-2-carboxylic acid
CID 106831643
ethyl 2-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylacetate
CID 115312338
(2R)-1-(3-methoxy-3-oxopropyl)sulfonylpiperidine-2-carboxylic acid
CID 79034671
2-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]acetic acid
CID 61453655
methyl 4-(2-propylpiperidin-1-yl)sulfonylbutanoate
CID 83053832
2-(1-butanoylpiperidin-2-yl)acetic acid
CID 61010375
(2S)-1-(3-ethoxy-3-oxopropyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 61459284

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-ethoxy-3-oxopropyl)sulfonylpiperidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(3-ethoxy-3-oxopropyl)sulfonylpiperidin-2-yl]acetic acid (CID 61459168) is 2-[1-(3-ethoxy-3-oxopropyl)sulfonylpiperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-ethoxy-3-oxopropyl)sulfonylpiperidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(3-ethoxy-3-oxopropyl)sulfonylpiperidin-2-yl]acetic acid is CCOC(=O)CCS(=O)(=O)N1CCCCC1CC(=O)O.
What is the InChIKey of 2-[1-(3-ethoxy-3-oxopropyl)sulfonylpiperidin-2-yl]acetic acid?
The InChIKey is BJSITBRWJFOZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6S/c1-2-19-12(16)6-8-20(17,18)13-7-4-3-5-10(13)9-11(14)15/h10H,2-9H2,1H3,(H,14,15).
What are the key properties of 2-[1-(3-ethoxy-3-oxopropyl)sulfonylpiperidin-2-yl]acetic acid?
2-[1-(3-ethoxy-3-oxopropyl)sulfonylpiperidin-2-yl]acetic acid has a molecular weight of 307.37 g/mol, XLogP of 0.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethoxy-3-oxopropyl)sulfonylpiperidin-2-yl]acetic acid is sourced from PubChem (CID 61459168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).