5-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid

C9H13F3N2O5S — CID 107435431

IUPAC5-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid
SMILESO=C1CN(S(=O)(=O)CCCC(F)(F)F)C(C(=O)O)CN1
InChIInChI=1S/C9H13F3N2O5S/c10-9(11,12)2-1-3-20(18,19)14-5-7(15)13-4-6(14)8(16)17/h6H,1-5H2,(H,13,15)(H,16,17)
InChIKeyNQKVKDMASDFJSC-UHFFFAOYSA-N
MW318.27 g/mol
LogP-0.46
Rot. Bonds5

About 5-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid

5-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid (PubChem CID 107435431) has the molecular formula C9H13F3N2O5S and a molecular weight of 318.27 g/mol. Its IUPAC name is 5-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid
PubChem CID107435431
Molecular FormulaC9H13F3N2O5S
Molecular Weight318.27 g/mol
Exact Mass318.05
IUPAC Name5-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid
SMILESO=C1CN(S(=O)(=O)CCCC(F)(F)F)C(C(=O)O)CN1
InChIInChI=1S/C9H13F3N2O5S/c10-9(11,12)2-1-3-20(18,19)14-5-7(15)13-4-6(14)8(16)17/h6H,1-5H2,(H,13,15)(H,16,17)
InChIKeyNQKVKDMASDFJSC-UHFFFAOYSA-N
XLogP-0.46
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(3,3,3-trifluoropropylsulfonyl)piperazine-2-carboxylic acid
CID 68798217
1-[3-Methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-(3,3,3-trifluoropropylsulfonyl)piperazine-2-carboxylic acid
CID 68798225
4-(1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonyl)piperazine-2-carboxylic acid
CID 139988730
1-(Trifluoromethylsulfonyl)piperazine-2-carboxylic acid
CID 65630620
1-(Difluoromethylsulfonyl)piperazine-2-carboxylic acid
CID 65632187
2-[2-(Propylsulfonylamino)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265044
3,3,3-Trifluoro-2-methyl-2-[2-(propylsulfonylamino)propanoylamino]propanoic acid
CID 79791659
2-[1,1-Dioxo-4-[2-(2,2,2-trifluoroethylamino)acetyl]-1,4-thiazinan-3-yl]acetic acid
CID 80515100
2-[1,1-Dioxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,4-thiazinan-3-yl]acetic acid
CID 80516260
2-[3-Oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazin-2-yl]acetic acid
CID 83047638
1-(4,4,4-Trifluorobutylsulfonyl)piperazine-2-carboxylic acid
CID 83058102
2-[[2-(4,4,4-Trifluorobutylsulfonylamino)acetyl]amino]acetic acid
CID 83068325

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid?
The IUPAC name of 5-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid (CID 107435431) is 5-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 5-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid?
The canonical SMILES for 5-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid is O=C1CN(S(=O)(=O)CCCC(F)(F)F)C(C(=O)O)CN1.
What is the InChIKey of 5-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid?
The InChIKey is NQKVKDMASDFJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O5S/c10-9(11,12)2-1-3-20(18,19)14-5-7(15)13-4-6(14)8(16)17/h6H,1-5H2,(H,13,15)(H,16,17).
What are the key properties of 5-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid?
5-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid has a molecular weight of 318.27 g/mol, XLogP of -0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 107435431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).