1-methylsulfonylpiperidine-3-carboxylic acid

C7H13NO4S — CID 3623812

IUPAC1-methylsulfonylpiperidine-3-carboxylic acid
SMILESCS(=O)(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C7H13NO4S/c1-13(11,12)8-4-2-3-6(5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKeyJYNPFTCJJVIWTD-UHFFFAOYSA-N
MW207.25 g/mol
LogP-0.26
Rot. Bonds2

About 1-methylsulfonylpiperidine-3-carboxylic acid

1-methylsulfonylpiperidine-3-carboxylic acid (PubChem CID 3623812) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 1-methylsulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-methylsulfonylpiperidine-3-carboxylic acid
PubChem CID3623812
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name1-methylsulfonylpiperidine-3-carboxylic acid
SMILESCS(=O)(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C7H13NO4S/c1-13(11,12)8-4-2-3-6(5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKeyJYNPFTCJJVIWTD-UHFFFAOYSA-N
XLogP-0.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-methanesulfonylpiperidine-3-carboxylic acid
CID 7174626
1-(Ethanesulfonyl)piperidine-3-carboxylic acid
CID 3614991
Ethyl 1-(methylsulfonyl)piperidine-3-carboxylate
CID 2904551
1-Sulfamoylpiperidine-3-carboxylic acid
CID 24694898
1-Trifluoromethanesulfonylpiperidine-3-carboxylic acid
CID 43361305
1-(Fluorosulfonyl)piperidine-3-carboxylic acid
CID 165726908
Ethyl 1-(methanesulfonyl)piperidine-3-carboxylate
CID 670302
1-(Cyclopropylsulfonyl)piperidine-3-carboxylic acid
CID 45496794
1-(Difluoromethylsulfonyl)-5-methylpiperidine-3-carboxylic acid
CID 176957026
1-(Propane-1-sulfonyl)piperidine-3-carboxylic acid
CID 4047206
2-(1-(Methylsulfonyl)piperidin-4-YL)acetic acid
CID 28280442
Mercaptonipecotic acid
CID 129775470

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 1-methylsulfonylpiperidine-3-carboxylic acid (CID 3623812) is 1-methylsulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-methylsulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-methylsulfonylpiperidine-3-carboxylic acid is CS(=O)(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-methylsulfonylpiperidine-3-carboxylic acid?
The InChIKey is JYNPFTCJJVIWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-13(11,12)8-4-2-3-6(5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10).
What are the key properties of 1-methylsulfonylpiperidine-3-carboxylic acid?
1-methylsulfonylpiperidine-3-carboxylic acid has a molecular weight of 207.25 g/mol, XLogP of -0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 3623812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).