4-methyl-1-(2-methyl-2-methylsulfonylpropanoyl)piperidine-2-carboxylic acid

C12H21NO5S — CID 114421327

IUPAC4-methyl-1-(2-methyl-2-methylsulfonylpropanoyl)piperidine-2-carboxylic acid
SMILESCC1CCN(C(=O)C(C)(C)S(C)(=O)=O)C(C(=O)O)C1
InChIInChI=1S/C12H21NO5S/c1-8-5-6-13(9(7-8)10(14)15)11(16)12(2,3)19(4,17)18/h8-9H,5-7H2,1-4H3,(H,14,15)
InChIKeyKOEPQTGAFSSIGT-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.52
Rot. Bonds3

About 4-methyl-1-(2-methyl-2-methylsulfonylpropanoyl)piperidine-2-carboxylic acid

4-methyl-1-(2-methyl-2-methylsulfonylpropanoyl)piperidine-2-carboxylic acid (PubChem CID 114421327) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-methyl-1-(2-methyl-2-methylsulfonylpropanoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(2-methyl-2-methylsulfonylpropanoyl)piperidine-2-carboxylic acid
PubChem CID114421327
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name4-methyl-1-(2-methyl-2-methylsulfonylpropanoyl)piperidine-2-carboxylic acid
SMILESCC1CCN(C(=O)C(C)(C)S(C)(=O)=O)C(C(=O)O)C1
InChIInChI=1S/C12H21NO5S/c1-8-5-6-13(9(7-8)10(14)15)11(16)12(2,3)19(4,17)18/h8-9H,5-7H2,1-4H3,(H,14,15)
InChIKeyKOEPQTGAFSSIGT-UHFFFAOYSA-N
XLogP0.52
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(2-methyl-2-methylsulfonylpropanoyl)pyrrolidine-2-carboxylic acid
CID 78955972
1-(2,2-dimethylbutanoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421662
(4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 58822358
4-(2-methyl-2-methylsulfonylpropanoyl)thiomorpholine-3-carboxylic acid
CID 82901563
1-(2-amino-2-methylpentanoyl)-4-methylpiperidine-2-carboxylic acid
CID 114424749
1-[2-(aminomethyl)-2-ethylbutanoyl]-4-methylpiperidine-2-carboxylic acid
CID 114424633
1-(2,2-dimethylpropylsulfonyl)-4-methylpiperidine-2-carboxylic acid
CID 114422164
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpiperidine-2-carboxylic acid
CID 104921851
1-cyclopropylsulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422142
4-methyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-2-carboxylic acid
CID 103309287
1-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid
CID 114425451
1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidine-2-carboxylic acid
CID 114425171

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-methyl-2-methylsulfonylpropanoyl)piperidine-2-carboxylic acid?
The IUPAC name of 4-methyl-1-(2-methyl-2-methylsulfonylpropanoyl)piperidine-2-carboxylic acid (CID 114421327) is 4-methyl-1-(2-methyl-2-methylsulfonylpropanoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(2-methyl-2-methylsulfonylpropanoyl)piperidine-2-carboxylic acid?
The canonical SMILES for 4-methyl-1-(2-methyl-2-methylsulfonylpropanoyl)piperidine-2-carboxylic acid is CC1CCN(C(=O)C(C)(C)S(C)(=O)=O)C(C(=O)O)C1.
What is the InChIKey of 4-methyl-1-(2-methyl-2-methylsulfonylpropanoyl)piperidine-2-carboxylic acid?
The InChIKey is KOEPQTGAFSSIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-8-5-6-13(9(7-8)10(14)15)11(16)12(2,3)19(4,17)18/h8-9H,5-7H2,1-4H3,(H,14,15).
What are the key properties of 4-methyl-1-(2-methyl-2-methylsulfonylpropanoyl)piperidine-2-carboxylic acid?
4-methyl-1-(2-methyl-2-methylsulfonylpropanoyl)piperidine-2-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-methyl-2-methylsulfonylpropanoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 114421327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).