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

C15H18FNO3S — CID 43356035

IUPAC1-[3-(2-fluorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)CCSc1ccccc1F
InChIInChI=1S/C15H18FNO3S/c16-11-5-1-2-7-13(11)21-10-8-14(18)17-9-4-3-6-12(17)15(19)20/h1-2,5,7,12H,3-4,6,8-10H2,(H,19,20)
InChIKeyJACUNPACHMGNIW-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.77
Rot. Bonds5

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

1-[3-(2-fluorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid (PubChem CID 43356035) has the molecular formula C15H18FNO3S and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-[3-(2-fluorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-fluorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
PubChem CID43356035
Molecular FormulaC15H18FNO3S
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC Name1-[3-(2-fluorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)CCSc1ccccc1F
InChIInChI=1S/C15H18FNO3S/c16-11-5-1-2-7-13(11)21-10-8-14(18)17-9-4-3-6-12(17)15(19)20/h1-2,5,7,12H,3-4,6,8-10H2,(H,19,20)
InChIKeyJACUNPACHMGNIW-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-(2-fluorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[3-(2-fluorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid (CID 43356035) is 1-[3-(2-fluorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(2-fluorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(2-fluorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)CCSc1ccccc1F.
What is the InChIKey of 1-[3-(2-fluorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid?
The InChIKey is JACUNPACHMGNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3S/c16-11-5-1-2-7-13(11)21-10-8-14(18)17-9-4-3-6-12(17)15(19)20/h1-2,5,7,12H,3-4,6,8-10H2,(H,19,20).
What are the key properties of 1-[3-(2-fluorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid?
1-[3-(2-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-(2-fluorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 43356035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).