1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid

C13H20F3NO6S — CID 122106149

IUPAC1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCCOC(=O)CC(C(F)(F)F)S(=O)(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C13H20F3NO6S/c1-3-23-11(18)5-10(13(14,15)16)24(21,22)17-6-8(2)4-9(7-17)12(19)20/h8-10H,3-7H2,1-2H3,(H,19,20)
InChIKeyFMNWURWASJVPLR-UHFFFAOYSA-N
MW375.37 g/mol
LogP1.24
Rot. Bonds6

About 1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid

1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid (PubChem CID 122106149) has the molecular formula C13H20F3NO6S and a molecular weight of 375.37 g/mol. Its IUPAC name is 1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
PubChem CID122106149
Molecular FormulaC13H20F3NO6S
Molecular Weight375.37 g/mol
Exact Mass375.10
IUPAC Name1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCCOC(=O)CC(C(F)(F)F)S(=O)(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C13H20F3NO6S/c1-3-23-11(18)5-10(13(14,15)16)24(21,22)17-6-8(2)4-9(7-17)12(19)20/h8-10H,3-7H2,1-2H3,(H,19,20)
InChIKeyFMNWURWASJVPLR-UHFFFAOYSA-N
XLogP1.24
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic 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

ethyl (3R)-4,4,4-trifluoro-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbutanoate
CID 124889537
ethyl (3S)-3-chlorosulfonyl-4,4,4-trifluorobutanoate
CID 124710098
1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106138
1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid
CID 122105623
5-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-3-carboxylic acid
CID 122106216
1-(2,6-dimethylmorpholin-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105624
1-[2-(2-methoxyethoxy)ethylsulfonyl]-5-methylpiperidine-3-carboxylic acid
CID 122105820
5-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122102931
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106094
1-[2-methoxyethyl(methyl)sulfamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122105789
5-methyl-1-propylpiperidine-3-carboxylic acid
CID 130942470
1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105803

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid (CID 122106149) is 1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid is CCOC(=O)CC(C(F)(F)F)S(=O)(=O)N1CC(C)CC(C(=O)O)C1.
What is the InChIKey of 1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The InChIKey is FMNWURWASJVPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO6S/c1-3-23-11(18)5-10(13(14,15)16)24(21,22)17-6-8(2)4-9(7-17)12(19)20/h8-10H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid has a molecular weight of 375.37 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122106149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).