tert-butyl 4-[13-chloro-9-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate

C25H26ClF3N2O5S — CID 59677335

IUPACtert-butyl 4-[13-chloro-9-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3C=C(OS(=O)(=O)C(F)(F)F)c3cccnc32)CC1
InChIInChI=1S/C25H26ClF3N2O5S/c1-24(2,3)35-23(32)31-11-8-15(9-12-31)21-18-7-6-17(26)13-16(18)14-20(19-5-4-10-30-22(19)21)36-37(33,34)25(27,28)29/h4-7,10,13-15,21H,8-9,11-12H2,1-3H3
InChIKeySZOPTJZLULFBLG-UHFFFAOYSA-N
MW559.01 g/mol
LogP6.19
Rot. Bonds3

About tert-butyl 4-[13-chloro-9-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate

tert-butyl 4-[13-chloro-9-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate (PubChem CID 59677335) has the molecular formula C25H26ClF3N2O5S and a molecular weight of 559.01 g/mol. Its IUPAC name is tert-butyl 4-[13-chloro-9-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[13-chloro-9-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
PubChem CID59677335
Molecular FormulaC25H26ClF3N2O5S
Molecular Weight559.01 g/mol
Exact Mass558.12
IUPAC Nametert-butyl 4-[13-chloro-9-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3C=C(OS(=O)(=O)C(F)(F)F)c3cccnc32)CC1
InChIInChI=1S/C25H26ClF3N2O5S/c1-24(2,3)35-23(32)31-11-8-15(9-12-31)21-18-7-6-17(26)13-16(18)14-20(19-5-4-10-30-22(19)21)36-37(33,34)25(27,28)29/h4-7,10,13-15,21H,8-9,11-12H2,1-3H3
InChIKeySZOPTJZLULFBLG-UHFFFAOYSA-N
XLogP6.19
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.01
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[13-chloro-9-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[13-chloro-9-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[13-chloro-9-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate (CID 59677335) is tert-butyl 4-[13-chloro-9-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[13-chloro-9-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[13-chloro-9-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3C=C(OS(=O)(=O)C(F)(F)F)c3cccnc32)CC1.
What is the InChIKey of tert-butyl 4-[13-chloro-9-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?
The InChIKey is SZOPTJZLULFBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N2O5S/c1-24(2,3)35-23(32)31-11-8-15(9-12-31)21-18-7-6-17(26)13-16(18)14-20(19-5-4-10-30-22(19)21)36-37(33,34)25(27,28)29/h4-7,10,13-15,21H,8-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 4-[13-chloro-9-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[13-chloro-9-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate has a molecular weight of 559.01 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[13-chloro-9-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59677335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).