4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylic acid

C14H15F3N2O6S — CID 135347863

IUPAC4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylic acid
SMILESCC(=O)c1cc(N2CCN(C(=O)O)CC2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H15F3N2O6S/c1-9(20)11-8-10(18-4-6-19(7-5-18)13(21)22)2-3-12(11)25-26(23,24)14(15,16)17/h2-3,8H,4-7H2,1H3,(H,21,22)
InChIKeyUOSKVLMJNDQDAW-UHFFFAOYSA-N
MW396.34 g/mol
LogP1.92
Rot. Bonds4

About 4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylic acid

4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylic acid (PubChem CID 135347863) has the molecular formula C14H15F3N2O6S and a molecular weight of 396.34 g/mol. Its IUPAC name is 4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylic acid
PubChem CID135347863
Molecular FormulaC14H15F3N2O6S
Molecular Weight396.34 g/mol
Exact Mass396.06
IUPAC Name4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylic acid
SMILESCC(=O)c1cc(N2CCN(C(=O)O)CC2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H15F3N2O6S/c1-9(20)11-8-10(18-4-6-19(7-5-18)13(21)22)2-3-12(11)25-26(23,24)14(15,16)17/h2-3,8H,4-7H2,1H3,(H,21,22)
InChIKeyUOSKVLMJNDQDAW-UHFFFAOYSA-N
XLogP1.92
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylic acid (CID 135347863) is 4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylic acid is CC(=O)c1cc(N2CCN(C(=O)O)CC2)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylic acid?
The InChIKey is UOSKVLMJNDQDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O6S/c1-9(20)11-8-10(18-4-6-19(7-5-18)13(21)22)2-3-12(11)25-26(23,24)14(15,16)17/h2-3,8H,4-7H2,1H3,(H,21,22).
What are the key properties of 4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylic acid?
4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylic acid has a molecular weight of 396.34 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 135347863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).