1-(cyclohexylmethylsulfonyl)piperidine-4-carboxylic acid

C13H23NO4S — CID 61453729

IUPAC1-(cyclohexylmethylsulfonyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)CC2CCCCC2)CC1
InChIInChI=1S/C13H23NO4S/c15-13(16)12-6-8-14(9-7-12)19(17,18)10-11-4-2-1-3-5-11/h11-12H,1-10H2,(H,15,16)
InChIKeyOLMZEWKYQLYWCY-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.69
Rot. Bonds4

About 1-(cyclohexylmethylsulfonyl)piperidine-4-carboxylic acid

1-(cyclohexylmethylsulfonyl)piperidine-4-carboxylic acid (PubChem CID 61453729) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-(cyclohexylmethylsulfonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(cyclohexylmethylsulfonyl)piperidine-4-carboxylic acid
PubChem CID61453729
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name1-(cyclohexylmethylsulfonyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)CC2CCCCC2)CC1
InChIInChI=1S/C13H23NO4S/c15-13(16)12-6-8-14(9-7-12)19(17,18)10-11-4-2-1-3-5-11/h11-12H,1-10H2,(H,15,16)
InChIKeyOLMZEWKYQLYWCY-UHFFFAOYSA-N
XLogP1.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethylsulfonyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(cyclohexylmethylsulfonyl)piperidine-4-carboxylic acid (CID 61453729) is 1-(cyclohexylmethylsulfonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(cyclohexylmethylsulfonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(cyclohexylmethylsulfonyl)piperidine-4-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)CC2CCCCC2)CC1.
What is the InChIKey of 1-(cyclohexylmethylsulfonyl)piperidine-4-carboxylic acid?
The InChIKey is OLMZEWKYQLYWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c15-13(16)12-6-8-14(9-7-12)19(17,18)10-11-4-2-1-3-5-11/h11-12H,1-10H2,(H,15,16).
What are the key properties of 1-(cyclohexylmethylsulfonyl)piperidine-4-carboxylic acid?
1-(cyclohexylmethylsulfonyl)piperidine-4-carboxylic acid has a molecular weight of 289.40 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethylsulfonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 61453729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).