1-(cyclohexylmethylsulfonyl)piperidine-2-carboxylic acid

C13H23NO4S — CID 23000735

IUPAC1-(cyclohexylmethylsulfonyl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C13H23NO4S/c15-13(16)12-8-4-5-9-14(12)19(17,18)10-11-6-2-1-3-7-11/h11-12H,1-10H2,(H,15,16)
InChIKeyVDECHYJQFFKBRA-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.84
Rot. Bonds4

About 1-(cyclohexylmethylsulfonyl)piperidine-2-carboxylic acid

1-(cyclohexylmethylsulfonyl)piperidine-2-carboxylic acid (PubChem CID 23000735) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-(cyclohexylmethylsulfonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(cyclohexylmethylsulfonyl)piperidine-2-carboxylic acid
PubChem CID23000735
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name1-(cyclohexylmethylsulfonyl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C13H23NO4S/c15-13(16)12-8-4-5-9-14(12)19(17,18)10-11-6-2-1-3-7-11/h11-12H,1-10H2,(H,15,16)
InChIKeyVDECHYJQFFKBRA-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethylsulfonyl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(cyclohexylmethylsulfonyl)piperidine-2-carboxylic acid (CID 23000735) is 1-(cyclohexylmethylsulfonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(cyclohexylmethylsulfonyl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(cyclohexylmethylsulfonyl)piperidine-2-carboxylic acid is O=C(O)C1CCCCN1S(=O)(=O)CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethylsulfonyl)piperidine-2-carboxylic acid?
The InChIKey is VDECHYJQFFKBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c15-13(16)12-8-4-5-9-14(12)19(17,18)10-11-6-2-1-3-7-11/h11-12H,1-10H2,(H,15,16).
What are the key properties of 1-(cyclohexylmethylsulfonyl)piperidine-2-carboxylic acid?
1-(cyclohexylmethylsulfonyl)piperidine-2-carboxylic acid has a molecular weight of 289.40 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethylsulfonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 23000735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).