1-(2,2-dimethylpropylsulfonyl)-4-methylpiperidine-2-carboxylic acid

C12H23NO4S — CID 114422164

IUPAC1-(2,2-dimethylpropylsulfonyl)-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(S(=O)(=O)CC(C)(C)C)C(C(=O)O)C1
InChIInChI=1S/C12H23NO4S/c1-9-5-6-13(10(7-9)11(14)15)18(16,17)8-12(2,3)4/h9-10H,5-8H2,1-4H3,(H,14,15)
InChIKeyNZTNKRDTCGJAMX-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.55
Rot. Bonds3

About 1-(2,2-dimethylpropylsulfonyl)-4-methylpiperidine-2-carboxylic acid

1-(2,2-dimethylpropylsulfonyl)-4-methylpiperidine-2-carboxylic acid (PubChem CID 114422164) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-(2,2-dimethylpropylsulfonyl)-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-dimethylpropylsulfonyl)-4-methylpiperidine-2-carboxylic acid
PubChem CID114422164
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name1-(2,2-dimethylpropylsulfonyl)-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(S(=O)(=O)CC(C)(C)C)C(C(=O)O)C1
InChIInChI=1S/C12H23NO4S/c1-9-5-6-13(10(7-9)11(14)15)18(16,17)8-12(2,3)4/h9-10H,5-8H2,1-4H3,(H,14,15)
InChIKeyNZTNKRDTCGJAMX-UHFFFAOYSA-N
XLogP1.55
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-propylsulfonylpiperidine-2-carboxylic acid
CID 114422080
1-cyclopropylsulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422142
1-(2-ethoxy-2-oxoethyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422077
4-methyl-1-(methylsulfamoyl)piperidine-2-carboxylic acid
CID 114807134
4-methyl-1-(propylsulfamoyl)piperidine-2-carboxylic acid
CID 114807133
4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid
CID 114422160
4-methyl-1-(2-methyl-2-methylsulfonylpropanoyl)piperidine-2-carboxylic acid
CID 114421327
1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422133
1-[2-(tert-butylcarbamoylamino)-2-oxoethyl]-4-methylpiperidine-2-carboxylic acid
CID 114426567
1-(4-methoxyphenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422053
1-(2,2-dimethylbutanoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421662
1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422076

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropylsulfonyl)-4-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(2,2-dimethylpropylsulfonyl)-4-methylpiperidine-2-carboxylic acid (CID 114422164) is 1-(2,2-dimethylpropylsulfonyl)-4-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(2,2-dimethylpropylsulfonyl)-4-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(2,2-dimethylpropylsulfonyl)-4-methylpiperidine-2-carboxylic acid is CC1CCN(S(=O)(=O)CC(C)(C)C)C(C(=O)O)C1.
What is the InChIKey of 1-(2,2-dimethylpropylsulfonyl)-4-methylpiperidine-2-carboxylic acid?
The InChIKey is NZTNKRDTCGJAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-9-5-6-13(10(7-9)11(14)15)18(16,17)8-12(2,3)4/h9-10H,5-8H2,1-4H3,(H,14,15).
What are the key properties of 1-(2,2-dimethylpropylsulfonyl)-4-methylpiperidine-2-carboxylic acid?
1-(2,2-dimethylpropylsulfonyl)-4-methylpiperidine-2-carboxylic acid has a molecular weight of 277.39 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropylsulfonyl)-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114422164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).