5-(cyclohexylmethyl)-1-methylsulfonylpiperidine-3-carboxylic acid

C14H25NO4S — CID 66844622

IUPAC5-(cyclohexylmethyl)-1-methylsulfonylpiperidine-3-carboxylic acid
SMILESCS(=O)(=O)N1CC(CC2CCCCC2)CC(C(=O)O)C1
InChIInChI=1S/C14H25NO4S/c1-20(18,19)15-9-12(8-13(10-15)14(16)17)7-11-5-3-2-4-6-11/h11-13H,2-10H2,1H3,(H,16,17)
InChIKeyGVQSASAFTOTOGP-UHFFFAOYSA-N
MW303.42 g/mol
LogP1.94
Rot. Bonds4

About 5-(cyclohexylmethyl)-1-methylsulfonylpiperidine-3-carboxylic acid

5-(cyclohexylmethyl)-1-methylsulfonylpiperidine-3-carboxylic acid (PubChem CID 66844622) has the molecular formula C14H25NO4S and a molecular weight of 303.42 g/mol. Its IUPAC name is 5-(cyclohexylmethyl)-1-methylsulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(cyclohexylmethyl)-1-methylsulfonylpiperidine-3-carboxylic acid
PubChem CID66844622
Molecular FormulaC14H25NO4S
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC Name5-(cyclohexylmethyl)-1-methylsulfonylpiperidine-3-carboxylic acid
SMILESCS(=O)(=O)N1CC(CC2CCCCC2)CC(C(=O)O)C1
InChIInChI=1S/C14H25NO4S/c1-20(18,19)15-9-12(8-13(10-15)14(16)17)7-11-5-3-2-4-6-11/h11-13H,2-10H2,1H3,(H,16,17)
InChIKeyGVQSASAFTOTOGP-UHFFFAOYSA-N
XLogP1.94
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethyl)-1-methylsulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 5-(cyclohexylmethyl)-1-methylsulfonylpiperidine-3-carboxylic acid (CID 66844622) is 5-(cyclohexylmethyl)-1-methylsulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 5-(cyclohexylmethyl)-1-methylsulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 5-(cyclohexylmethyl)-1-methylsulfonylpiperidine-3-carboxylic acid is CS(=O)(=O)N1CC(CC2CCCCC2)CC(C(=O)O)C1.
What is the InChIKey of 5-(cyclohexylmethyl)-1-methylsulfonylpiperidine-3-carboxylic acid?
The InChIKey is GVQSASAFTOTOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4S/c1-20(18,19)15-9-12(8-13(10-15)14(16)17)7-11-5-3-2-4-6-11/h11-13H,2-10H2,1H3,(H,16,17).
What are the key properties of 5-(cyclohexylmethyl)-1-methylsulfonylpiperidine-3-carboxylic acid?
5-(cyclohexylmethyl)-1-methylsulfonylpiperidine-3-carboxylic acid has a molecular weight of 303.42 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethyl)-1-methylsulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 66844622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).