ethyl 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

C23H22ClF3N2O5S — CID 10289491

IUPACethyl 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
SMILESCCOC(=O)N1CCC(C2c3ccc(Cl)cc3C=C(OS(=O)(=O)C(F)(F)F)c3cccnc32)CC1
InChIInChI=1S/C23H22ClF3N2O5S/c1-2-33-22(30)29-10-7-14(8-11-29)20-17-6-5-16(24)12-15(17)13-19(18-4-3-9-28-21(18)20)34-35(31,32)23(25,26)27/h3-6,9,12-14,20H,2,7-8,10-11H2,1H3
InChIKeyAEXJNGUPAMELDO-UHFFFAOYSA-N
MW530.95 g/mol
LogP5.41
Rot. Bonds4

About ethyl 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

ethyl 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 10289491) has the molecular formula C23H22ClF3N2O5S and a molecular weight of 530.95 g/mol. Its IUPAC name is ethyl 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 Nameethyl 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 CID10289491
Molecular FormulaC23H22ClF3N2O5S
Molecular Weight530.95 g/mol
Exact Mass530.09
IUPAC Nameethyl 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
SMILESCCOC(=O)N1CCC(C2c3ccc(Cl)cc3C=C(OS(=O)(=O)C(F)(F)F)c3cccnc32)CC1
InChIInChI=1S/C23H22ClF3N2O5S/c1-2-33-22(30)29-10-7-14(8-11-29)20-17-6-5-16(24)12-15(17)13-19(18-4-3-9-28-21(18)20)34-35(31,32)23(25,26)27/h3-6,9,12-14,20H,2,7-8,10-11H2,1H3
InChIKeyAEXJNGUPAMELDO-UHFFFAOYSA-N
XLogP5.41
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.95
LogP ≤ 55.41
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 ethyl 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

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Frequently Asked Questions

What is the IUPAC name of ethyl 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 ethyl 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 10289491) is ethyl 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 ethyl 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 ethyl 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 CCOC(=O)N1CCC(C2c3ccc(Cl)cc3C=C(OS(=O)(=O)C(F)(F)F)c3cccnc32)CC1.
What is the InChIKey of ethyl 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 AEXJNGUPAMELDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N2O5S/c1-2-33-22(30)29-10-7-14(8-11-29)20-17-6-5-16(24)12-15(17)13-19(18-4-3-9-28-21(18)20)34-35(31,32)23(25,26)27/h3-6,9,12-14,20H,2,7-8,10-11H2,1H3.
What are the key properties of ethyl 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?
ethyl 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 530.95 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 10289491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).