5-oxo-1-(trifluoromethylsulfonyl)piperazine-2-carboxylic acid

C6H7F3N2O5S — CID 107435258

IUPAC5-oxo-1-(trifluoromethylsulfonyl)piperazine-2-carboxylic acid
SMILESO=C1CN(S(=O)(=O)C(F)(F)F)C(C(=O)O)CN1
InChIInChI=1S/C6H7F3N2O5S/c7-6(8,9)17(15,16)11-2-4(12)10-1-3(11)5(13)14/h3H,1-2H2,(H,10,12)(H,13,14)
InChIKeyYPUIKGVDNQPWNA-UHFFFAOYSA-N
MW276.19 g/mol
LogP-1.28
Rot. Bonds2

About 5-oxo-1-(trifluoromethylsulfonyl)piperazine-2-carboxylic acid

5-oxo-1-(trifluoromethylsulfonyl)piperazine-2-carboxylic acid (PubChem CID 107435258) has the molecular formula C6H7F3N2O5S and a molecular weight of 276.19 g/mol. Its IUPAC name is 5-oxo-1-(trifluoromethylsulfonyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-(trifluoromethylsulfonyl)piperazine-2-carboxylic acid
PubChem CID107435258
Molecular FormulaC6H7F3N2O5S
Molecular Weight276.19 g/mol
Exact Mass276.00
IUPAC Name5-oxo-1-(trifluoromethylsulfonyl)piperazine-2-carboxylic acid
SMILESO=C1CN(S(=O)(=O)C(F)(F)F)C(C(=O)O)CN1
InChIInChI=1S/C6H7F3N2O5S/c7-6(8,9)17(15,16)11-2-4(12)10-1-3(11)5(13)14/h3H,1-2H2,(H,10,12)(H,13,14)
InChIKeyYPUIKGVDNQPWNA-UHFFFAOYSA-N
XLogP-1.28
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-(trifluoromethylsulfonyl)piperazine-2-carboxylic acid?
The IUPAC name of 5-oxo-1-(trifluoromethylsulfonyl)piperazine-2-carboxylic acid (CID 107435258) is 5-oxo-1-(trifluoromethylsulfonyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 5-oxo-1-(trifluoromethylsulfonyl)piperazine-2-carboxylic acid?
The canonical SMILES for 5-oxo-1-(trifluoromethylsulfonyl)piperazine-2-carboxylic acid is O=C1CN(S(=O)(=O)C(F)(F)F)C(C(=O)O)CN1.
What is the InChIKey of 5-oxo-1-(trifluoromethylsulfonyl)piperazine-2-carboxylic acid?
The InChIKey is YPUIKGVDNQPWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2O5S/c7-6(8,9)17(15,16)11-2-4(12)10-1-3(11)5(13)14/h3H,1-2H2,(H,10,12)(H,13,14).
What are the key properties of 5-oxo-1-(trifluoromethylsulfonyl)piperazine-2-carboxylic acid?
5-oxo-1-(trifluoromethylsulfonyl)piperazine-2-carboxylic acid has a molecular weight of 276.19 g/mol, XLogP of -1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-(trifluoromethylsulfonyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 107435258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).