tert-butyl 1-[3-(5-azaspiro[2.5]octan-5-yl)cyclobutyl]-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-1'-carboxylate

C34H50BN3O5 — CID 149113192

About tert-butyl 1-[3-(5-azaspiro[2.5]octan-5-yl)cyclobutyl]-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-1'-carboxylate

tert-butyl 1-[3-(5-azaspiro[2.5]octan-5-yl)cyclobutyl]-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-1'-carboxylate (PubChem CID 149113192) has the molecular formula C34H50BN3O5 and a molecular weight of 591.60 g/mol. Its IUPAC name is tert-butyl 1-[3-(5-azaspiro[2.5]octan-5-yl)cyclobutyl]-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[3-(5-azaspiro[2.5]octan-5-yl)cyclobutyl]-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-1'-carboxylate
• PubChem CID: 149113192
• Molecular Formula: C34H50BN3O5
• Molecular Weight: 591.60 g/mol
• Exact Mass: 591.38
• IUPAC Name: tert-butyl 1-[3-(5-azaspiro[2.5]octan-5-yl)cyclobutyl]-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-1'-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCC4(CC4)C3)C1)c1cc(B3OC(C)(C)C(C)(C)O3)ccc12
• InChI: InChI=1S/C34H50BN3O5/c1-30(2,3)41-29(40)36-17-14-34(15-18-36)26-10-9-23(35-42-31(4,5)32(6,7)43-35)19-27(26)38(28(34)39)25-20-24(21-25)37-16-8-11-33(22-37)12-13-33/h9-10,19,24-25H,8,11-18,20-22H2,1-7H3
• InChIKey: QXTSPLAAXIVQEX-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 71.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.60
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[3-(5-azaspiro[2.5]octan-5-yl)cyclobutyl]-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-1'-carboxylate?

The IUPAC name of tert-butyl 1-[3-(5-azaspiro[2.5]octan-5-yl)cyclobutyl]-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-1'-carboxylate (CID 149113192) is tert-butyl 1-[3-(5-azaspiro[2.5]octan-5-yl)cyclobutyl]-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl 1-[3-(5-azaspiro[2.5]octan-5-yl)cyclobutyl]-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-1'-carboxylate?

The canonical SMILES for tert-butyl 1-[3-(5-azaspiro[2.5]octan-5-yl)cyclobutyl]-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCC4(CC4)C3)C1)c1cc(B3OC(C)(C)C(C)(C)O3)ccc12.

What is the InChIKey of tert-butyl 1-[3-(5-azaspiro[2.5]octan-5-yl)cyclobutyl]-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-1'-carboxylate?

The InChIKey is QXTSPLAAXIVQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50BN3O5/c1-30(2,3)41-29(40)36-17-14-34(15-18-36)26-10-9-23(35-42-31(4,5)32(6,7)43-35)19-27(26)38(28(34)39)25-20-24(21-25)37-16-8-11-33(22-37)12-13-33/h9-10,19,24-25H,8,11-18,20-22H2,1-7H3.

What are the key properties of tert-butyl 1-[3-(5-azaspiro[2.5]octan-5-yl)cyclobutyl]-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-1'-carboxylate?

tert-butyl 1-[3-(5-azaspiro[2.5]octan-5-yl)cyclobutyl]-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 591.60 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[3-(5-azaspiro[2.5]octan-5-yl)cyclobutyl]-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 149113192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).