3-[2-(2,3,4,5,6-pentafluorophenoxy)sulfonylethyl]piperidine-1-carboxylic acid

C14H14F5NO5S — CID 87135944

IUPAC3-[2-(2,3,4,5,6-pentafluorophenoxy)sulfonylethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(CCS(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)C1
InChIInChI=1S/C14H14F5NO5S/c15-8-9(16)11(18)13(12(19)10(8)17)25-26(23,24)5-3-7-2-1-4-20(6-7)14(21)22/h7H,1-6H2,(H,21,22)
InChIKeyNPAKKWYAAYVKQF-UHFFFAOYSA-N
MW403.33 g/mol
LogP2.87
Rot. Bonds5

About 3-[2-(2,3,4,5,6-pentafluorophenoxy)sulfonylethyl]piperidine-1-carboxylic acid

3-[2-(2,3,4,5,6-pentafluorophenoxy)sulfonylethyl]piperidine-1-carboxylic acid (PubChem CID 87135944) has the molecular formula C14H14F5NO5S and a molecular weight of 403.33 g/mol. Its IUPAC name is 3-[2-(2,3,4,5,6-pentafluorophenoxy)sulfonylethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,3,4,5,6-pentafluorophenoxy)sulfonylethyl]piperidine-1-carboxylic acid
PubChem CID87135944
Molecular FormulaC14H14F5NO5S
Molecular Weight403.33 g/mol
Exact Mass403.05
IUPAC Name3-[2-(2,3,4,5,6-pentafluorophenoxy)sulfonylethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(CCS(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)C1
InChIInChI=1S/C14H14F5NO5S/c15-8-9(16)11(18)13(12(19)10(8)17)25-26(23,24)5-3-7-2-1-4-20(6-7)14(21)22/h7H,1-6H2,(H,21,22)
InChIKeyNPAKKWYAAYVKQF-UHFFFAOYSA-N
XLogP2.87
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(2-hydroxyethyl)piperidine-1-carboxylic acid
CID 69075758
tert-butyl 2-[3-(2,3,4,5,6-pentafluorophenoxy)sulfonylpropyl]pyrrolidine-1-carboxylate;ethane
CID 143985763
3-(bromomethyl)piperidine-1-carboxylic acid
CID 57165302
(3S)-3-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylic acid
CID 156540688
[3-(bromomethyl)piperidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 80659023
3-(butanoyloxymethyl)piperidine-1-carboxylic acid
CID 19081025
(2-fluoro-3-methylphenyl)-[(3R)-3-(2-methoxyethyl)piperidin-1-yl]methanone
CID 124752994
3-(ethylaminomethyl)piperidine-1-carboxylic acid
CID 146302928
3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 87338989
3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 146109373
(3S)-3-[2-(2-hydroxyethoxy)ethoxymethyl]piperidine-1-carboxylic acid
CID 155071696
3-[(N-thiophen-2-ylsulfonylanilino)methyl]piperidine-1-carboxylic acid
CID 22506620

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3,4,5,6-pentafluorophenoxy)sulfonylethyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[2-(2,3,4,5,6-pentafluorophenoxy)sulfonylethyl]piperidine-1-carboxylic acid (CID 87135944) is 3-[2-(2,3,4,5,6-pentafluorophenoxy)sulfonylethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(2,3,4,5,6-pentafluorophenoxy)sulfonylethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[2-(2,3,4,5,6-pentafluorophenoxy)sulfonylethyl]piperidine-1-carboxylic acid is O=C(O)N1CCCC(CCS(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)C1.
What is the InChIKey of 3-[2-(2,3,4,5,6-pentafluorophenoxy)sulfonylethyl]piperidine-1-carboxylic acid?
The InChIKey is NPAKKWYAAYVKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F5NO5S/c15-8-9(16)11(18)13(12(19)10(8)17)25-26(23,24)5-3-7-2-1-4-20(6-7)14(21)22/h7H,1-6H2,(H,21,22).
What are the key properties of 3-[2-(2,3,4,5,6-pentafluorophenoxy)sulfonylethyl]piperidine-1-carboxylic acid?
3-[2-(2,3,4,5,6-pentafluorophenoxy)sulfonylethyl]piperidine-1-carboxylic acid has a molecular weight of 403.33 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3,4,5,6-pentafluorophenoxy)sulfonylethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 87135944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).