ethyl 4-[13-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate

C28H34BClN2O4 — CID 170854722

About ethyl 4-[13-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate

ethyl 4-[13-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate (PubChem CID 170854722) has the molecular formula C28H34BClN2O4 and a molecular weight of 508.86 g/mol. Its IUPAC name is ethyl 4-[13-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[13-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate
• PubChem CID: 170854722
• Molecular Formula: C28H34BClN2O4
• Molecular Weight: 508.86 g/mol
• Exact Mass: 508.23
• IUPAC Name: ethyl 4-[13-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(B4OC(C)(C)C(C)(C)O4)cnc32)CC1
• InChI: InChI=1S/C28H34BClN2O4/c1-6-34-26(33)32-13-11-18(12-14-32)24-23-10-9-22(30)16-19(23)7-8-20-15-21(17-31-25(20)24)29-35-27(2,3)28(4,5)36-29/h9-10,15-17H,6-8,11-14H2,1-5H3
• InChIKey: ULHPKEYRTOIPMH-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 60.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.86
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[13-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[13-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate (CID 170854722) is ethyl 4-[13-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[13-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[13-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate is CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(B4OC(C)(C)C(C)(C)O4)cnc32)CC1.

What is the InChIKey of ethyl 4-[13-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate?

The InChIKey is ULHPKEYRTOIPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BClN2O4/c1-6-34-26(33)32-13-11-18(12-14-32)24-23-10-9-22(30)16-19(23)7-8-20-15-21(17-31-25(20)24)29-35-27(2,3)28(4,5)36-29/h9-10,15-17H,6-8,11-14H2,1-5H3.

What are the key properties of ethyl 4-[13-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate?

ethyl 4-[13-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate has a molecular weight of 508.86 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[13-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate is sourced from PubChem (CID 170854722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).