3-[1-[2-(2-fluorophenyl)sulfanylethyl]piperidin-2-yl]propanoic acid

C16H22FNO2S — CID 62216157

IUPAC3-[1-[2-(2-fluorophenyl)sulfanylethyl]piperidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCCN1CCSc1ccccc1F
InChIInChI=1S/C16H22FNO2S/c17-14-6-1-2-7-15(14)21-12-11-18-10-4-3-5-13(18)8-9-16(19)20/h1-2,6-7,13H,3-5,8-12H2,(H,19,20)
InChIKeyBORUUAJWJPWGPJ-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.64
Rot. Bonds7

About 3-[1-[2-(2-fluorophenyl)sulfanylethyl]piperidin-2-yl]propanoic acid

3-[1-[2-(2-fluorophenyl)sulfanylethyl]piperidin-2-yl]propanoic acid (PubChem CID 62216157) has the molecular formula C16H22FNO2S and a molecular weight of 311.42 g/mol. Its IUPAC name is 3-[1-[2-(2-fluorophenyl)sulfanylethyl]piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(2-fluorophenyl)sulfanylethyl]piperidin-2-yl]propanoic acid
PubChem CID62216157
Molecular FormulaC16H22FNO2S
Molecular Weight311.42 g/mol
Exact Mass311.14
IUPAC Name3-[1-[2-(2-fluorophenyl)sulfanylethyl]piperidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCCN1CCSc1ccccc1F
InChIInChI=1S/C16H22FNO2S/c17-14-6-1-2-7-15(14)21-12-11-18-10-4-3-5-13(18)8-9-16(19)20/h1-2,6-7,13H,3-5,8-12H2,(H,19,20)
InChIKeyBORUUAJWJPWGPJ-UHFFFAOYSA-N
XLogP3.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2-fluorophenyl)sulfanylethyl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(2-fluorophenyl)sulfanylethyl]piperidin-2-yl]propanoic acid (CID 62216157) is 3-[1-[2-(2-fluorophenyl)sulfanylethyl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(2-fluorophenyl)sulfanylethyl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(2-fluorophenyl)sulfanylethyl]piperidin-2-yl]propanoic acid is O=C(O)CCC1CCCCN1CCSc1ccccc1F.
What is the InChIKey of 3-[1-[2-(2-fluorophenyl)sulfanylethyl]piperidin-2-yl]propanoic acid?
The InChIKey is BORUUAJWJPWGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2S/c17-14-6-1-2-7-15(14)21-12-11-18-10-4-3-5-13(18)8-9-16(19)20/h1-2,6-7,13H,3-5,8-12H2,(H,19,20).
What are the key properties of 3-[1-[2-(2-fluorophenyl)sulfanylethyl]piperidin-2-yl]propanoic acid?
3-[1-[2-(2-fluorophenyl)sulfanylethyl]piperidin-2-yl]propanoic acid has a molecular weight of 311.42 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2-fluorophenyl)sulfanylethyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 62216157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).