1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid

C14H18FNO2S — CID 43385920

IUPAC1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCSc2ccc(F)cc2)C1
InChIInChI=1S/C14H18FNO2S/c15-12-3-5-13(6-4-12)19-9-8-16-7-1-2-11(10-16)14(17)18/h3-6,11H,1-2,7-10H2,(H,17,18)
InChIKeyPJYASDGCSPQEFD-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.71
Rot. Bonds5

About 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid

1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid (PubChem CID 43385920) has the molecular formula C14H18FNO2S and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid
PubChem CID43385920
Molecular FormulaC14H18FNO2S
Molecular Weight283.37 g/mol
Exact Mass283.10
IUPAC Name1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCSc2ccc(F)cc2)C1
InChIInChI=1S/C14H18FNO2S/c15-12-3-5-13(6-4-12)19-9-8-16-7-1-2-11(10-16)14(17)18/h3-6,11H,1-2,7-10H2,(H,17,18)
InChIKeyPJYASDGCSPQEFD-UHFFFAOYSA-N
XLogP2.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 1-[(phenylthio)acetyl]-3-piperidinecarboxylate
CID 2914135
2-[1-Ethyl-2-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3,3,3-trifluoropropanoic acid
CID 18374765
1-[(Z)-4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 23048943
1-[2-(4-Fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 25732686
1-[4-(2-Fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 53669283
1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-3-carboxylic acid
CID 134373673
1-[3-(4-Fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-3-carboxylic acid
CID 134373763
2-[1-[2-(3,5-Difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 141033579
1-[2-(2,5-Difluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid
CID 153726904
2-[1-[2-(2,5-Difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 153771222
3-[4-(3,5-Difluorophenyl)sulfanylpiperidin-1-yl]propanoic acid
CID 177337674
1-[3-(4-Fluorophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid
CID 43091915

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid (CID 43385920) is 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(CCSc2ccc(F)cc2)C1.
What is the InChIKey of 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid?
The InChIKey is PJYASDGCSPQEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2S/c15-12-3-5-13(6-4-12)19-9-8-16-7-1-2-11(10-16)14(17)18/h3-6,11H,1-2,7-10H2,(H,17,18).
What are the key properties of 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid?
1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid has a molecular weight of 283.37 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 43385920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).