3,3-difluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid

C8H13F2NO5S — CID 170430197

IUPAC3,3-difluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid
SMILESCS(=O)(=O)OCC1CCN(C(=O)O)CC1(F)F
InChIInChI=1S/C8H13F2NO5S/c1-17(14,15)16-4-6-2-3-11(7(12)13)5-8(6,9)10/h6H,2-5H2,1H3,(H,12,13)
InChIKeyYKNRUNXPYFTVKK-UHFFFAOYSA-N
MW273.26 g/mol
LogP0.60
Rot. Bonds3

About 3,3-difluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid

3,3-difluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid (PubChem CID 170430197) has the molecular formula C8H13F2NO5S and a molecular weight of 273.26 g/mol. Its IUPAC name is 3,3-difluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid
PubChem CID170430197
Molecular FormulaC8H13F2NO5S
Molecular Weight273.26 g/mol
Exact Mass273.05
IUPAC Name3,3-difluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid
SMILESCS(=O)(=O)OCC1CCN(C(=O)O)CC1(F)F
InChIInChI=1S/C8H13F2NO5S/c1-17(14,15)16-4-6-2-3-11(7(12)13)5-8(6,9)10/h6H,2-5H2,1H3,(H,12,13)
InChIKeyYKNRUNXPYFTVKK-UHFFFAOYSA-N
XLogP0.60
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 50.60
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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Related Compounds

4-(2-cyanoethyl)-3,3-difluoropiperidine-1-carboxylic acid
CID 131988920
4-(2-amino-3,3-dimethylbutyl)-3,3-difluoropiperidine-1-carboxylic acid
CID 175203164
3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 87338989
3,3-difluoropiperidine-1,4-dicarboxylic acid
CID 144706599
3-amino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
CID 22646800
(4S)-3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid
CID 137372039
(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(methylsulfonyloxymethyl)piperazine-1-carboxylic acid
CID 175829504
(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid
CID 162368152
2-(1-but-1-en-2-yl-3,3-difluoropiperidin-4-yl)acetic acid
CID 162730153
tert-butyl (4R)-4-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate
CID 97289962
tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 86695049
3-(ethoxymethyl)-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
CID 135322765

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid?
The IUPAC name of 3,3-difluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid (CID 170430197) is 3,3-difluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 3,3-difluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid is CS(=O)(=O)OCC1CCN(C(=O)O)CC1(F)F.
What is the InChIKey of 3,3-difluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid?
The InChIKey is YKNRUNXPYFTVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO5S/c1-17(14,15)16-4-6-2-3-11(7(12)13)5-8(6,9)10/h6H,2-5H2,1H3,(H,12,13).
What are the key properties of 3,3-difluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid?
3,3-difluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid has a molecular weight of 273.26 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 170430197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).