3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid

C8H14FNO5S — CID 121414988

IUPAC3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid
SMILESCS(=O)(=O)OCC1CCN(C(=O)O)CC1F
InChIInChI=1S/C8H14FNO5S/c1-16(13,14)15-5-6-2-3-10(8(11)12)4-7(6)9/h6-7H,2-5H2,1H3,(H,11,12)
InChIKeyIAJWXTQXHCRWFY-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.30
Rot. Bonds3

About 3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid

3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid (PubChem CID 121414988) has the molecular formula C8H14FNO5S and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid
PubChem CID121414988
Molecular FormulaC8H14FNO5S
Molecular Weight255.27 g/mol
Exact Mass255.06
IUPAC Name3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid
SMILESCS(=O)(=O)OCC1CCN(C(=O)O)CC1F
InChIInChI=1S/C8H14FNO5S/c1-16(13,14)15-5-6-2-3-10(8(11)12)4-7(6)9/h6-7H,2-5H2,1H3,(H,11,12)
InChIKeyIAJWXTQXHCRWFY-UHFFFAOYSA-N
XLogP0.30
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid?
The IUPAC name of 3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid (CID 121414988) is 3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid is CS(=O)(=O)OCC1CCN(C(=O)O)CC1F.
What is the InChIKey of 3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid?
The InChIKey is IAJWXTQXHCRWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FNO5S/c1-16(13,14)15-5-6-2-3-10(8(11)12)4-7(6)9/h6-7H,2-5H2,1H3,(H,11,12).
What are the key properties of 3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid?
3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 121414988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).