5-fluoro-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]piperidine-2-carboxylic acid

C13H17F4NO4S — CID 21319409

IUPAC5-fluoro-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]piperidine-2-carboxylic acid
SMILESCCC(=O)SCC(C(=O)N1CC(F)CCC1C(=O)O)C(F)(F)F
InChIInChI=1S/C13H17F4NO4S/c1-2-10(19)23-6-8(13(15,16)17)11(20)18-5-7(14)3-4-9(18)12(21)22/h7-9H,2-6H2,1H3,(H,21,22)
InChIKeyATIDFLGFVICCQL-UHFFFAOYSA-N
MW359.34 g/mol
LogP2.25
Rot. Bonds5

About 5-fluoro-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]piperidine-2-carboxylic acid

5-fluoro-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]piperidine-2-carboxylic acid (PubChem CID 21319409) has the molecular formula C13H17F4NO4S and a molecular weight of 359.34 g/mol. Its IUPAC name is 5-fluoro-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]piperidine-2-carboxylic acid
PubChem CID21319409
Molecular FormulaC13H17F4NO4S
Molecular Weight359.34 g/mol
Exact Mass359.08
IUPAC Name5-fluoro-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]piperidine-2-carboxylic acid
SMILESCCC(=O)SCC(C(=O)N1CC(F)CCC1C(=O)O)C(F)(F)F
InChIInChI=1S/C13H17F4NO4S/c1-2-10(19)23-6-8(13(15,16)17)11(20)18-5-7(14)3-4-9(18)12(21)22/h7-9H,2-6H2,1H3,(H,21,22)
InChIKeyATIDFLGFVICCQL-UHFFFAOYSA-N
XLogP2.25
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]piperidine-2-carboxylic acid?
The IUPAC name of 5-fluoro-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]piperidine-2-carboxylic acid (CID 21319409) is 5-fluoro-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 5-fluoro-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 5-fluoro-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]piperidine-2-carboxylic acid is CCC(=O)SCC(C(=O)N1CC(F)CCC1C(=O)O)C(F)(F)F.
What is the InChIKey of 5-fluoro-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]piperidine-2-carboxylic acid?
The InChIKey is ATIDFLGFVICCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4NO4S/c1-2-10(19)23-6-8(13(15,16)17)11(20)18-5-7(14)3-4-9(18)12(21)22/h7-9H,2-6H2,1H3,(H,21,22).
What are the key properties of 5-fluoro-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]piperidine-2-carboxylic acid?
5-fluoro-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]piperidine-2-carboxylic acid has a molecular weight of 359.34 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 21319409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).