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

C15H20FNO2S — CID 114426310

IUPAC1-[2-(2-fluorophenyl)sulfanylethyl]-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(CCSc2ccccc2F)C(C(=O)O)C1
InChIInChI=1S/C15H20FNO2S/c1-11-6-7-17(13(10-11)15(18)19)8-9-20-14-5-3-2-4-12(14)16/h2-5,11,13H,6-10H2,1H3,(H,18,19)
InChIKeyQRTJSTFGHYRIEV-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.10
Rot. Bonds5

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

1-[2-(2-fluorophenyl)sulfanylethyl]-4-methylpiperidine-2-carboxylic acid (PubChem CID 114426310) has the molecular formula C15H20FNO2S and a molecular weight of 297.39 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)sulfanylethyl]-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)sulfanylethyl]-4-methylpiperidine-2-carboxylic acid
PubChem CID114426310
Molecular FormulaC15H20FNO2S
Molecular Weight297.39 g/mol
Exact Mass297.12
IUPAC Name1-[2-(2-fluorophenyl)sulfanylethyl]-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(CCSc2ccccc2F)C(C(=O)O)C1
InChIInChI=1S/C15H20FNO2S/c1-11-6-7-17(13(10-11)15(18)19)8-9-20-14-5-3-2-4-12(14)16/h2-5,11,13H,6-10H2,1H3,(H,18,19)
InChIKeyQRTJSTFGHYRIEV-UHFFFAOYSA-N
XLogP3.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)sulfanylethyl]-4-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[2-(2-fluorophenyl)sulfanylethyl]-4-methylpiperidine-2-carboxylic acid (CID 114426310) is 1-[2-(2-fluorophenyl)sulfanylethyl]-4-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-fluorophenyl)sulfanylethyl]-4-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-fluorophenyl)sulfanylethyl]-4-methylpiperidine-2-carboxylic acid is CC1CCN(CCSc2ccccc2F)C(C(=O)O)C1.
What is the InChIKey of 1-[2-(2-fluorophenyl)sulfanylethyl]-4-methylpiperidine-2-carboxylic acid?
The InChIKey is QRTJSTFGHYRIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2S/c1-11-6-7-17(13(10-11)15(18)19)8-9-20-14-5-3-2-4-12(14)16/h2-5,11,13H,6-10H2,1H3,(H,18,19).
What are the key properties of 1-[2-(2-fluorophenyl)sulfanylethyl]-4-methylpiperidine-2-carboxylic acid?
1-[2-(2-fluorophenyl)sulfanylethyl]-4-methylpiperidine-2-carboxylic acid has a molecular weight of 297.39 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)sulfanylethyl]-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114426310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).