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

C14H16FNO3S — CID 43239630

IUPAC1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)CSc2ccc(F)cc2)C1
InChIInChI=1S/C14H16FNO3S/c15-11-3-5-12(6-4-11)20-9-13(17)16-7-1-2-10(8-16)14(18)19/h3-6,10H,1-2,7-9H2,(H,18,19)
InChIKeyNSVQVKQWSMLZCL-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.24
Rot. Bonds4

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

1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid (PubChem CID 43239630) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid
PubChem CID43239630
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)CSc2ccc(F)cc2)C1
InChIInChI=1S/C14H16FNO3S/c15-11-3-5-12(6-4-11)20-9-13(17)16-7-1-2-10(8-16)14(18)19/h3-6,10H,1-2,7-9H2,(H,18,19)
InChIKeyNSVQVKQWSMLZCL-UHFFFAOYSA-N
XLogP2.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid (CID 43239630) is 1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)CSc2ccc(F)cc2)C1.
What is the InChIKey of 1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid?
The InChIKey is NSVQVKQWSMLZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3S/c15-11-3-5-12(6-4-11)20-9-13(17)16-7-1-2-10(8-16)14(18)19/h3-6,10H,1-2,7-9H2,(H,18,19).
What are the key properties of 1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid?
1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid has a molecular weight of 297.35 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 43239630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).