tert-butyl 6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate

C25H25Cl2FN2O4 — CID 118198881

About tert-butyl 6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate

tert-butyl 6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate (PubChem CID 118198881) has the molecular formula C25H25Cl2FN2O4 and a molecular weight of 507.39 g/mol. Its IUPAC name is tert-butyl 6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate
• PubChem CID: 118198881
• Molecular Formula: C25H25Cl2FN2O4
• Molecular Weight: 507.39 g/mol
• Exact Mass: 506.12
• IUPAC Name: tert-butyl 6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(C1)OCc1cc(C3=NO[C@](C)(c4cc(Cl)c(F)c(Cl)c4)C3)ccc12
• InChI: InChI=1S/C25H25Cl2FN2O4/c1-23(2,3)33-22(31)30-12-25(13-30)17-6-5-14(7-15(17)11-32-25)20-10-24(4,34-29-20)16-8-18(26)21(28)19(27)9-16/h5-9H,10-13H2,1-4H3/t24-/m0/s1
• InChIKey: HRGPISGECYAYGW-DEOSSOPVSA-N
• XLogP: 6.15
• TPSA: 60.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.39
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate?

The IUPAC name of tert-butyl 6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate (CID 118198881) is tert-butyl 6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl 6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate?

The canonical SMILES for tert-butyl 6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CC2(C1)OCc1cc(C3=NO[C@](C)(c4cc(Cl)c(F)c(Cl)c4)C3)ccc12.

What is the InChIKey of tert-butyl 6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate?

The InChIKey is HRGPISGECYAYGW-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H25Cl2FN2O4/c1-23(2,3)33-22(31)30-12-25(13-30)17-6-5-14(7-15(17)11-32-25)20-10-24(4,34-29-20)16-8-18(26)21(28)19(27)9-16/h5-9H,10-13H2,1-4H3/t24-/m0/s1.

What are the key properties of tert-butyl 6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate?

tert-butyl 6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate has a molecular weight of 507.39 g/mol, XLogP of 6.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 118198881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).