4-(3-methylsulfonylphenyl)piperidine-1-carboxylic acid

C13H17NO4S — CID 22397842

IUPAC4-(3-methylsulfonylphenyl)piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1cccc(C2CCN(C(=O)O)CC2)c1
InChIInChI=1S/C13H17NO4S/c1-19(17,18)12-4-2-3-11(9-12)10-5-7-14(8-6-10)13(15)16/h2-4,9-10H,5-8H2,1H3,(H,15,16)
InChIKeyRWCQLRQMQUHTAU-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.95
Rot. Bonds2

About 4-(3-methylsulfonylphenyl)piperidine-1-carboxylic acid

4-(3-methylsulfonylphenyl)piperidine-1-carboxylic acid (PubChem CID 22397842) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-(3-methylsulfonylphenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylsulfonylphenyl)piperidine-1-carboxylic acid
PubChem CID22397842
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name4-(3-methylsulfonylphenyl)piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1cccc(C2CCN(C(=O)O)CC2)c1
InChIInChI=1S/C13H17NO4S/c1-19(17,18)12-4-2-3-11(9-12)10-5-7-14(8-6-10)13(15)16/h2-4,9-10H,5-8H2,1H3,(H,15,16)
InChIKeyRWCQLRQMQUHTAU-UHFFFAOYSA-N
XLogP1.95
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylphenyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(3-methylsulfonylphenyl)piperidine-1-carboxylic acid (CID 22397842) is 4-(3-methylsulfonylphenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(3-methylsulfonylphenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(3-methylsulfonylphenyl)piperidine-1-carboxylic acid is CS(=O)(=O)c1cccc(C2CCN(C(=O)O)CC2)c1.
What is the InChIKey of 4-(3-methylsulfonylphenyl)piperidine-1-carboxylic acid?
The InChIKey is RWCQLRQMQUHTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-19(17,18)12-4-2-3-11(9-12)10-5-7-14(8-6-10)13(15)16/h2-4,9-10H,5-8H2,1H3,(H,15,16).
What are the key properties of 4-(3-methylsulfonylphenyl)piperidine-1-carboxylic acid?
4-(3-methylsulfonylphenyl)piperidine-1-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylphenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 22397842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).