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

C8H14FNO5S — CID 87375332

IUPAC4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid
SMILESCS(=O)(=O)OCC1(F)CCN(C(=O)O)CC1
InChIInChI=1S/C8H14FNO5S/c1-16(13,14)15-6-8(9)2-4-10(5-3-8)7(11)12/h2-6H2,1H3,(H,11,12)
InChIKeyINYWCUUIKWAYIF-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.44
Rot. Bonds3

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

4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid (PubChem CID 87375332) has the molecular formula C8H14FNO5S and a molecular weight of 255.27 g/mol. Its IUPAC name is 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid
PubChem CID87375332
Molecular FormulaC8H14FNO5S
Molecular Weight255.27 g/mol
Exact Mass255.06
IUPAC Name4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid
SMILESCS(=O)(=O)OCC1(F)CCN(C(=O)O)CC1
InChIInChI=1S/C8H14FNO5S/c1-16(13,14)15-6-8(9)2-4-10(5-3-8)7(11)12/h2-6H2,1H3,(H,11,12)
InChIKeyINYWCUUIKWAYIF-UHFFFAOYSA-N
XLogP0.44
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 ≤ 50.44
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 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid (CID 87375332) is 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid is CS(=O)(=O)OCC1(F)CCN(C(=O)O)CC1.
What is the InChIKey of 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid?
The InChIKey is INYWCUUIKWAYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FNO5S/c1-16(13,14)15-6-8(9)2-4-10(5-3-8)7(11)12/h2-6H2,1H3,(H,11,12).
What are the key properties of 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid?
4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 87375332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).