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

C15H18FNO3S — CID 43239914

IUPAC1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C15H18FNO3S/c16-11-4-6-12(7-5-11)21-10-8-14(18)17-9-2-1-3-13(17)15(19)20/h4-7,13H,1-3,8-10H2,(H,19,20)
InChIKeyTVHHOTAJVPUEMM-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.77
Rot. Bonds5

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

1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid (PubChem CID 43239914) has the molecular formula C15H18FNO3S and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
PubChem CID43239914
Molecular FormulaC15H18FNO3S
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC Name1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C15H18FNO3S/c16-11-4-6-12(7-5-11)21-10-8-14(18)17-9-2-1-3-13(17)15(19)20/h4-7,13H,1-3,8-10H2,(H,19,20)
InChIKeyTVHHOTAJVPUEMM-UHFFFAOYSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid (CID 43239914) is 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)CCSc1ccc(F)cc1.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid?
The InChIKey is TVHHOTAJVPUEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3S/c16-11-4-6-12(7-5-11)21-10-8-14(18)17-9-2-1-3-13(17)15(19)20/h4-7,13H,1-3,8-10H2,(H,19,20).
What are the key properties of 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid?
1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 43239914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).