3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]sulfonylpropanoic acid

C10H19NO4S — CID 27351664

IUPAC3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]sulfonylpropanoic acid
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)CCC(=O)O
InChIInChI=1S/C10H19NO4S/c1-8-4-3-5-9(2)11(8)16(14,15)7-6-10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)/t8-,9+
InChIKeyQODVLVZVTONUHY-DTORHVGOSA-N
MW249.33 g/mol
LogP1.05
Rot. Bonds4

About 3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]sulfonylpropanoic acid

3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]sulfonylpropanoic acid (PubChem CID 27351664) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]sulfonylpropanoic acid
PubChem CID27351664
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]sulfonylpropanoic acid
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)CCC(=O)O
InChIInChI=1S/C10H19NO4S/c1-8-4-3-5-9(2)11(8)16(14,15)7-6-10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)/t8-,9+
InChIKeyQODVLVZVTONUHY-DTORHVGOSA-N
XLogP1.05
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]sulfonylpropanoic acid?
The IUPAC name of 3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]sulfonylpropanoic acid (CID 27351664) is 3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]sulfonylpropanoic acid.
What is the SMILES notation for 3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]sulfonylpropanoic acid?
The canonical SMILES for 3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]sulfonylpropanoic acid is C[C@@H]1CCC[C@H](C)N1S(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]sulfonylpropanoic acid?
The InChIKey is QODVLVZVTONUHY-DTORHVGOSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-8-4-3-5-9(2)11(8)16(14,15)7-6-10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)/t8-,9+.
What are the key properties of 3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]sulfonylpropanoic acid?
3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]sulfonylpropanoic acid has a molecular weight of 249.33 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]sulfonylpropanoic acid is sourced from PubChem (CID 27351664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).