4-hydroxy-1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidine-4-carboxylic acid

C10H14F3NO4S — CID 120528109

IUPAC4-hydroxy-1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidine-4-carboxylic acid
SMILESO=C(CSCC(F)(F)F)N1CCC(O)(C(=O)O)CC1
InChIInChI=1S/C10H14F3NO4S/c11-10(12,13)6-19-5-7(15)14-3-1-9(18,2-4-14)8(16)17/h18H,1-6H2,(H,16,17)
InChIKeyGCMXIPJDCPHKFZ-UHFFFAOYSA-N
MW301.29 g/mol
LogP0.72
Rot. Bonds4

About 4-hydroxy-1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidine-4-carboxylic acid

4-hydroxy-1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidine-4-carboxylic acid (PubChem CID 120528109) has the molecular formula C10H14F3NO4S and a molecular weight of 301.29 g/mol. Its IUPAC name is 4-hydroxy-1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidine-4-carboxylic acid
PubChem CID120528109
Molecular FormulaC10H14F3NO4S
Molecular Weight301.29 g/mol
Exact Mass301.06
IUPAC Name4-hydroxy-1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidine-4-carboxylic acid
SMILESO=C(CSCC(F)(F)F)N1CCC(O)(C(=O)O)CC1
InChIInChI=1S/C10H14F3NO4S/c11-10(12,13)6-19-5-7(15)14-3-1-9(18,2-4-14)8(16)17/h18H,1-6H2,(H,16,17)
InChIKeyGCMXIPJDCPHKFZ-UHFFFAOYSA-N
XLogP0.72
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-hydroxy-1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidine-4-carboxylic acid (CID 120528109) is 4-hydroxy-1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidine-4-carboxylic acid is O=C(CSCC(F)(F)F)N1CCC(O)(C(=O)O)CC1.
What is the InChIKey of 4-hydroxy-1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidine-4-carboxylic acid?
The InChIKey is GCMXIPJDCPHKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO4S/c11-10(12,13)6-19-5-7(15)14-3-1-9(18,2-4-14)8(16)17/h18H,1-6H2,(H,16,17).
What are the key properties of 4-hydroxy-1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidine-4-carboxylic acid?
4-hydroxy-1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidine-4-carboxylic acid has a molecular weight of 301.29 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 120528109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).