3-(2-cyclohexylpyrrolidin-1-yl)sulfonylpropanoic acid

C13H23NO4S — CID 54876184

IUPAC3-(2-cyclohexylpyrrolidin-1-yl)sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)N1CCCC1C1CCCCC1
InChIInChI=1S/C13H23NO4S/c15-13(16)8-10-19(17,18)14-9-4-7-12(14)11-5-2-1-3-6-11/h11-12H,1-10H2,(H,15,16)
InChIKeyYJCVBGWFZDTIOC-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.84
Rot. Bonds5

About 3-(2-cyclohexylpyrrolidin-1-yl)sulfonylpropanoic acid

3-(2-cyclohexylpyrrolidin-1-yl)sulfonylpropanoic acid (PubChem CID 54876184) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-(2-cyclohexylpyrrolidin-1-yl)sulfonylpropanoic acid.

Molecular Properties

Compound Name3-(2-cyclohexylpyrrolidin-1-yl)sulfonylpropanoic acid
PubChem CID54876184
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name3-(2-cyclohexylpyrrolidin-1-yl)sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)N1CCCC1C1CCCCC1
InChIInChI=1S/C13H23NO4S/c15-13(16)8-10-19(17,18)14-9-4-7-12(14)11-5-2-1-3-6-11/h11-12H,1-10H2,(H,15,16)
InChIKeyYJCVBGWFZDTIOC-UHFFFAOYSA-N
XLogP1.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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 3-(2-cyclohexylpyrrolidin-1-yl)sulfonylpropanoic acid?
The IUPAC name of 3-(2-cyclohexylpyrrolidin-1-yl)sulfonylpropanoic acid (CID 54876184) is 3-(2-cyclohexylpyrrolidin-1-yl)sulfonylpropanoic acid.
What is the SMILES notation for 3-(2-cyclohexylpyrrolidin-1-yl)sulfonylpropanoic acid?
The canonical SMILES for 3-(2-cyclohexylpyrrolidin-1-yl)sulfonylpropanoic acid is O=C(O)CCS(=O)(=O)N1CCCC1C1CCCCC1.
What is the InChIKey of 3-(2-cyclohexylpyrrolidin-1-yl)sulfonylpropanoic acid?
The InChIKey is YJCVBGWFZDTIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c15-13(16)8-10-19(17,18)14-9-4-7-12(14)11-5-2-1-3-6-11/h11-12H,1-10H2,(H,15,16).
What are the key properties of 3-(2-cyclohexylpyrrolidin-1-yl)sulfonylpropanoic acid?
3-(2-cyclohexylpyrrolidin-1-yl)sulfonylpropanoic acid has a molecular weight of 289.40 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylpyrrolidin-1-yl)sulfonylpropanoic acid is sourced from PubChem (CID 54876184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).