tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-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;tert-butyl 4-[13-chloro-10-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;formaldehyde;methane

C76H87Cl3F6N6O13S2 — CID 157409326

About tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-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;tert-butyl 4-[13-chloro-10-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;formaldehyde;methane

tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-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;tert-butyl 4-[13-chloro-10-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;formaldehyde;methane (PubChem CID 157409326) has the molecular formula C76H87Cl3F6N6O13S2 and a molecular weight of 1577.04 g/mol. Its IUPAC name is tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-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;tert-butyl 4-[13-chloro-10-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;formaldehyde;methane.

Molecular Properties

• Compound Name: tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-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;tert-butyl 4-[13-chloro-10-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;formaldehyde;methane
• PubChem CID: 157409326
• Molecular Formula: C76H87Cl3F6N6O13S2
• Molecular Weight: 1577.04 g/mol
• Exact Mass: 1574.47
• IUPAC Name: tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-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;tert-butyl 4-[13-chloro-10-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;formaldehyde;methane
• SMILES: C.C=O.CC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3C(OS(=O)(=O)C(F)(F)F)=Cc3cccnc32)CC1.CC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3C=C(OS(=O)(=O)C(F)(F)F)c3cccnc32)CC1.CC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
• InChI: InChI=1S/2C25H26ClF3N2O5S.C24H29ClN2O2.CH2O.CH4/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;1-24(2,3)35-23(32)31-11-8-15(9-12-31)21-18-7-6-17(26)14-19(18)20(36-37(33,34)25(27,28)29)13-16-5-4-10-30-22(16)21;1-24(2,3)29-23(28)27-13-10-16(11-14-27)21-20-9-8-19(25)15-18(20)7-6-17-5-4-12-26-22(17)21;1-2;/h2*4-7,10,13-15,21H,8-9,11-12H2,1-3H3;4-5,8-9,12,15-16,21H,6-7,10-11,13-14H2,1-3H3;1H2;1H4
• InChIKey: BOCAWHICDZAPGB-UHFFFAOYSA-N
• XLogP: 18.45
• TPSA: 231.10 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1577.04
LogP ≤ 5	18.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-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;tert-butyl 4-[13-chloro-10-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;formaldehyde;methane?

The IUPAC name of tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-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;tert-butyl 4-[13-chloro-10-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;formaldehyde;methane (CID 157409326) is tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-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;tert-butyl 4-[13-chloro-10-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;formaldehyde;methane.

What is the SMILES notation for tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-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;tert-butyl 4-[13-chloro-10-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;formaldehyde;methane?

The canonical SMILES for tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-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;tert-butyl 4-[13-chloro-10-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;formaldehyde;methane is C.C=O.CC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3C(OS(=O)(=O)C(F)(F)F)=Cc3cccnc32)CC1.CC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3C=C(OS(=O)(=O)C(F)(F)F)c3cccnc32)CC1.CC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3CCc3cccnc32)CC1.

What is the InChIKey of tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-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;tert-butyl 4-[13-chloro-10-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;formaldehyde;methane?

The InChIKey is BOCAWHICDZAPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H26ClF3N2O5S.C24H29ClN2O2.CH2O.CH4/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;1-24(2,3)35-23(32)31-11-8-15(9-12-31)21-18-7-6-17(26)14-19(18)20(36-37(33,34)25(27,28)29)13-16-5-4-10-30-22(16)21;1-24(2,3)29-23(28)27-13-10-16(11-14-27)21-20-9-8-19(25)15-18(20)7-6-17-5-4-12-26-22(17)21;1-2;/h2*4-7,10,13-15,21H,8-9,11-12H2,1-3H3;4-5,8-9,12,15-16,21H,6-7,10-11,13-14H2,1-3H3;1H2;1H4.

What are the key properties of tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-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;tert-butyl 4-[13-chloro-10-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;formaldehyde;methane?

tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-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;tert-butyl 4-[13-chloro-10-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;formaldehyde;methane has a molecular weight of 1577.04 g/mol, XLogP of 18.45, 7 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-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;tert-butyl 4-[13-chloro-10-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;formaldehyde;methane is sourced from PubChem (CID 157409326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).