tert-butyl 4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate

C18H23F3N2O6S — CID 135347855

IUPACtert-butyl 4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate
SMILESCC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H23F3N2O6S/c1-12(24)14-11-13(5-6-15(14)29-30(26,27)18(19,20)21)22-7-9-23(10-8-22)16(25)28-17(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKeyCWNABUKBGAYHMF-UHFFFAOYSA-N
MW452.45 g/mol
LogP3.17
Rot. Bonds4

About tert-butyl 4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate (PubChem CID 135347855) has the molecular formula C18H23F3N2O6S and a molecular weight of 452.45 g/mol. Its IUPAC name is tert-butyl 4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate
PubChem CID135347855
Molecular FormulaC18H23F3N2O6S
Molecular Weight452.45 g/mol
Exact Mass452.12
IUPAC Nametert-butyl 4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate
SMILESCC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H23F3N2O6S/c1-12(24)14-11-13(5-6-15(14)29-30(26,27)18(19,20)21)22-7-9-23(10-8-22)16(25)28-17(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKeyCWNABUKBGAYHMF-UHFFFAOYSA-N
XLogP3.17
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 tert-butyl 4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate (CID 135347855) is tert-butyl 4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate is CC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate?
The InChIKey is CWNABUKBGAYHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O6S/c1-12(24)14-11-13(5-6-15(14)29-30(26,27)18(19,20)21)22-7-9-23(10-8-22)16(25)28-17(2,3)4/h5-6,11H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate has a molecular weight of 452.45 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-acetyl-4-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 135347855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).