4-acetylsulfonylpiperidine-1-carboxylic acid

C8H13NO5S — CID 141210177

IUPAC4-acetylsulfonylpiperidine-1-carboxylic acid
SMILESCC(=O)S(=O)(=O)C1CCN(C(=O)O)CC1
InChIInChI=1S/C8H13NO5S/c1-6(10)15(13,14)7-2-4-9(5-3-7)8(11)12/h7H,2-5H2,1H3,(H,11,12)
InChIKeyNWUBFMRFJPAKBP-UHFFFAOYSA-N
MW235.26 g/mol
LogP0.09
Rot. Bonds1

About 4-acetylsulfonylpiperidine-1-carboxylic acid

4-acetylsulfonylpiperidine-1-carboxylic acid (PubChem CID 141210177) has the molecular formula C8H13NO5S and a molecular weight of 235.26 g/mol. Its IUPAC name is 4-acetylsulfonylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-acetylsulfonylpiperidine-1-carboxylic acid
PubChem CID141210177
Molecular FormulaC8H13NO5S
Molecular Weight235.26 g/mol
Exact Mass235.05
IUPAC Name4-acetylsulfonylpiperidine-1-carboxylic acid
SMILESCC(=O)S(=O)(=O)C1CCN(C(=O)O)CC1
InChIInChI=1S/C8H13NO5S/c1-6(10)15(13,14)7-2-4-9(5-3-7)8(11)12/h7H,2-5H2,1H3,(H,11,12)
InChIKeyNWUBFMRFJPAKBP-UHFFFAOYSA-N
XLogP0.09
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetylsulfonylpiperidine-1-carboxylic acid?
The IUPAC name of 4-acetylsulfonylpiperidine-1-carboxylic acid (CID 141210177) is 4-acetylsulfonylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-acetylsulfonylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-acetylsulfonylpiperidine-1-carboxylic acid is CC(=O)S(=O)(=O)C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-acetylsulfonylpiperidine-1-carboxylic acid?
The InChIKey is NWUBFMRFJPAKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5S/c1-6(10)15(13,14)7-2-4-9(5-3-7)8(11)12/h7H,2-5H2,1H3,(H,11,12).
What are the key properties of 4-acetylsulfonylpiperidine-1-carboxylic acid?
4-acetylsulfonylpiperidine-1-carboxylic acid has a molecular weight of 235.26 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylsulfonylpiperidine-1-carboxylic acid is sourced from PubChem (CID 141210177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).