2-[3-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazin-2-yl]acetic acid

C10H15F3N2O5S — CID 83047638

IUPAC2-[3-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)NCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H15F3N2O5S/c11-10(12,13)2-1-5-21(19,20)15-4-3-14-9(18)7(15)6-8(16)17/h7H,1-6H2,(H,14,18)(H,16,17)
InChIKeyNKVRCXYXEGJWBW-UHFFFAOYSA-N
MW332.30 g/mol
LogP-0.07
Rot. Bonds6

About 2-[3-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazin-2-yl]acetic acid

2-[3-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazin-2-yl]acetic acid (PubChem CID 83047638) has the molecular formula C10H15F3N2O5S and a molecular weight of 332.30 g/mol. Its IUPAC name is 2-[3-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazin-2-yl]acetic acid
PubChem CID83047638
Molecular FormulaC10H15F3N2O5S
Molecular Weight332.30 g/mol
Exact Mass332.07
IUPAC Name2-[3-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)NCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H15F3N2O5S/c11-10(12,13)2-1-5-21(19,20)15-4-3-14-9(18)7(15)6-8(16)17/h7H,1-6H2,(H,14,18)(H,16,17)
InChIKeyNKVRCXYXEGJWBW-UHFFFAOYSA-N
XLogP-0.07
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazin-2-yl]acetic acid?
The IUPAC name of 2-[3-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazin-2-yl]acetic acid (CID 83047638) is 2-[3-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[3-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazin-2-yl]acetic acid?
The canonical SMILES for 2-[3-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazin-2-yl]acetic acid is O=C(O)CC1C(=O)NCCN1S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 2-[3-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazin-2-yl]acetic acid?
The InChIKey is NKVRCXYXEGJWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O5S/c11-10(12,13)2-1-5-21(19,20)15-4-3-14-9(18)7(15)6-8(16)17/h7H,1-6H2,(H,14,18)(H,16,17).
What are the key properties of 2-[3-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazin-2-yl]acetic acid?
2-[3-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazin-2-yl]acetic acid has a molecular weight of 332.30 g/mol, XLogP of -0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-1-(4,4,4-trifluorobutylsulfonyl)piperazin-2-yl]acetic acid is sourced from PubChem (CID 83047638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).