tert-butyl 2-[5-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-2-methyl-4-(methylcarbamoyl)phenoxy]-2-methylpropanoate

C32H43ClN2O6 — CID 143746721

About tert-butyl 2-[5-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-2-methyl-4-(methylcarbamoyl)phenoxy]-2-methylpropanoate

tert-butyl 2-[5-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-2-methyl-4-(methylcarbamoyl)phenoxy]-2-methylpropanoate (PubChem CID 143746721) has the molecular formula C32H43ClN2O6 and a molecular weight of 587.16 g/mol. Its IUPAC name is tert-butyl 2-[5-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-2-methyl-4-(methylcarbamoyl)phenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-2-methyl-4-(methylcarbamoyl)phenoxy]-2-methylpropanoate
• PubChem CID: 143746721
• Molecular Formula: C32H43ClN2O6
• Molecular Weight: 587.16 g/mol
• Exact Mass: 586.28
• IUPAC Name: tert-butyl 2-[5-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-2-methyl-4-(methylcarbamoyl)phenoxy]-2-methylpropanoate
• SMILES: CNC(=O)c1cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)cc1OCCCN1CCC2(CC1)Cc1cc(Cl)ccc1O2
• InChI: InChI=1S/C32H43ClN2O6/c1-21-17-24(28(36)34-7)27(19-26(21)39-31(5,6)29(37)41-30(2,3)4)38-16-8-13-35-14-11-32(12-15-35)20-22-18-23(33)9-10-25(22)40-32/h9-10,17-19H,8,11-16,20H2,1-7H3,(H,34,36)
• InChIKey: UAPMAOJNUXZIMU-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.16
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-2-methyl-4-(methylcarbamoyl)phenoxy]-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[5-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-2-methyl-4-(methylcarbamoyl)phenoxy]-2-methylpropanoate (CID 143746721) is tert-butyl 2-[5-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-2-methyl-4-(methylcarbamoyl)phenoxy]-2-methylpropanoate.

What is the SMILES notation for tert-butyl 2-[5-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-2-methyl-4-(methylcarbamoyl)phenoxy]-2-methylpropanoate?

The canonical SMILES for tert-butyl 2-[5-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-2-methyl-4-(methylcarbamoyl)phenoxy]-2-methylpropanoate is CNC(=O)c1cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)cc1OCCCN1CCC2(CC1)Cc1cc(Cl)ccc1O2.

What is the InChIKey of tert-butyl 2-[5-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-2-methyl-4-(methylcarbamoyl)phenoxy]-2-methylpropanoate?

The InChIKey is UAPMAOJNUXZIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN2O6/c1-21-17-24(28(36)34-7)27(19-26(21)39-31(5,6)29(37)41-30(2,3)4)38-16-8-13-35-14-11-32(12-15-35)20-22-18-23(33)9-10-25(22)40-32/h9-10,17-19H,8,11-16,20H2,1-7H3,(H,34,36).

What are the key properties of tert-butyl 2-[5-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-2-methyl-4-(methylcarbamoyl)phenoxy]-2-methylpropanoate?

tert-butyl 2-[5-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-2-methyl-4-(methylcarbamoyl)phenoxy]-2-methylpropanoate has a molecular weight of 587.16 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-2-methyl-4-(methylcarbamoyl)phenoxy]-2-methylpropanoate is sourced from PubChem (CID 143746721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).