tert-butyl 3-[6-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate

C32H41N3O5 — CID 66656008

About tert-butyl 3-[6-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate

tert-butyl 3-[6-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (PubChem CID 66656008) has the molecular formula C32H41N3O5 and a molecular weight of 547.70 g/mol. Its IUPAC name is tert-butyl 3-[6-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
• PubChem CID: 66656008
• Molecular Formula: C32H41N3O5
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.30
• IUPAC Name: tert-butyl 3-[6-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CCN1CCC2(CC1)COc1cc(OCc3nc(-c4ccc(C(C)(C)C)cc4)no3)ccc12
• InChI: InChI=1S/C32H41N3O5/c1-30(2,3)23-9-7-22(8-10-23)29-33-27(40-34-29)20-37-24-11-12-25-26(19-24)38-21-32(25)14-17-35(18-15-32)16-13-28(36)39-31(4,5)6/h7-12,19H,13-18,20-21H2,1-6H3
• InChIKey: OPDBQGJXRZAEJN-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 86.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?

The IUPAC name of tert-butyl 3-[6-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (CID 66656008) is tert-butyl 3-[6-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[6-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?

The canonical SMILES for tert-butyl 3-[6-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is CC(C)(C)OC(=O)CCN1CCC2(CC1)COc1cc(OCc3nc(-c4ccc(C(C)(C)C)cc4)no3)ccc12.

What is the InChIKey of tert-butyl 3-[6-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?

The InChIKey is OPDBQGJXRZAEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O5/c1-30(2,3)23-9-7-22(8-10-23)29-33-27(40-34-29)20-37-24-11-12-25-26(19-24)38-21-32(25)14-17-35(18-15-32)16-13-28(36)39-31(4,5)6/h7-12,19H,13-18,20-21H2,1-6H3.

What are the key properties of tert-butyl 3-[6-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?

tert-butyl 3-[6-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate has a molecular weight of 547.70 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is sourced from PubChem (CID 66656008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).