1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid

C14H16FNO3S — CID 43238001

IUPAC1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CSc2ccccc2F)CC1
InChIInChI=1S/C14H16FNO3S/c15-11-3-1-2-4-12(11)20-9-13(17)16-7-5-10(6-8-16)14(18)19/h1-4,10H,5-9H2,(H,18,19)
InChIKeyWRFIXCSTQWCGDF-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.24
Rot. Bonds4

About 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid

1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid (PubChem CID 43238001) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
PubChem CID43238001
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CSc2ccccc2F)CC1
InChIInChI=1S/C14H16FNO3S/c15-11-3-1-2-4-12(11)20-9-13(17)16-7-5-10(6-8-16)14(18)19/h1-4,10H,5-9H2,(H,18,19)
InChIKeyWRFIXCSTQWCGDF-UHFFFAOYSA-N
XLogP2.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-Phenylsulfanyl-propionyl)-piperidine-4-carboxylic acid amide
CID 769769
Ethyl 1-[(phenylthio)acetyl]-4-piperidinecarboxylate
CID 807612
Methyl 1-[(phenylthio)acetyl]-4-piperidinecarboxylate
CID 2914521
Ethyl 1-(3-phenylsulfanylpropyl)piperidine-4-carboxylate
CID 6460765
1-[2-(2-Fluorophenyl)sulfanylethyl]piperidine-4-carboxamide
CID 9442986
4-(4-Fluorophenyl)sulfanylpiperidine-1-carboxylic acid
CID 10637346
2,2,2-Trifluoro-1-[4-(2-phenylsulfanylethyl)piperidin-1-yl]ethanone
CID 18342565
4-[(4-Fluorophenyl)sulfanylmethyl]piperidine-1-carboxylic acid
CID 18538508
4-[(4-Fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid
CID 18538725
1-[2-(4-Fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 25732686
1-Ethyl-4-(4-fluorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 57155123
3-(4-Fluorophenyl)sulfanylpiperidine-1-carboxylic acid
CID 68915030

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid (CID 43238001) is 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)CSc2ccccc2F)CC1.
What is the InChIKey of 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid?
The InChIKey is WRFIXCSTQWCGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3S/c15-11-3-1-2-4-12(11)20-9-13(17)16-7-5-10(6-8-16)14(18)19/h1-4,10H,5-9H2,(H,18,19).
What are the key properties of 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid?
1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid has a molecular weight of 297.35 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 43238001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).