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

C14H18FNO5S — CID 87472899

IUPAC4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid
SMILESCS(=O)(=O)OCC1CN(C(=O)O)CCC1c1ccc(F)cc1
InChIInChI=1S/C14H18FNO5S/c1-22(19,20)21-9-11-8-16(14(17)18)7-6-13(11)10-2-4-12(15)5-3-10/h2-5,11,13H,6-9H2,1H3,(H,17,18)
InChIKeyKDPMXJQSWXCWNQ-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.89
Rot. Bonds4

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

4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid (PubChem CID 87472899) has the molecular formula C14H18FNO5S and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid
PubChem CID87472899
Molecular FormulaC14H18FNO5S
Molecular Weight331.37 g/mol
Exact Mass331.09
IUPAC Name4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid
SMILESCS(=O)(=O)OCC1CN(C(=O)O)CCC1c1ccc(F)cc1
InChIInChI=1S/C14H18FNO5S/c1-22(19,20)21-9-11-8-16(14(17)18)7-6-13(11)10-2-4-12(15)5-3-10/h2-5,11,13H,6-9H2,1H3,(H,17,18)
InChIKeyKDPMXJQSWXCWNQ-UHFFFAOYSA-N
XLogP1.89
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.89
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-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid (CID 87472899) is 4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid is CS(=O)(=O)OCC1CN(C(=O)O)CCC1c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid?
The InChIKey is KDPMXJQSWXCWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO5S/c1-22(19,20)21-9-11-8-16(14(17)18)7-6-13(11)10-2-4-12(15)5-3-10/h2-5,11,13H,6-9H2,1H3,(H,17,18).
What are the key properties of 4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid?
4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 87472899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).