tert-butyl (7E)-6-[(3-bromo-2-fluorophenyl)methyl]-7-tert-butylsulfanylimino-5-azaspiro[2.4]heptane-5-carboxylate

C22H30BrFN2O2S — CID 169173972

About tert-butyl (7E)-6-[(3-bromo-2-fluorophenyl)methyl]-7-tert-butylsulfanylimino-5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl (7E)-6-[(3-bromo-2-fluorophenyl)methyl]-7-tert-butylsulfanylimino-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 169173972) has the molecular formula C22H30BrFN2O2S and a molecular weight of 485.46 g/mol. Its IUPAC name is tert-butyl (7E)-6-[(3-bromo-2-fluorophenyl)methyl]-7-tert-butylsulfanylimino-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (7E)-6-[(3-bromo-2-fluorophenyl)methyl]-7-tert-butylsulfanylimino-5-azaspiro[2.4]heptane-5-carboxylate
• PubChem CID: 169173972
• Molecular Formula: C22H30BrFN2O2S
• Molecular Weight: 485.46 g/mol
• Exact Mass: 484.12
• IUPAC Name: tert-butyl (7E)-6-[(3-bromo-2-fluorophenyl)methyl]-7-tert-butylsulfanylimino-5-azaspiro[2.4]heptane-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(CC2)/C(=N\SC(C)(C)C)C1Cc1cccc(Br)c1F
• InChI: InChI=1S/C22H30BrFN2O2S/c1-20(2,3)28-19(27)26-13-22(10-11-22)18(25-29-21(4,5)6)16(26)12-14-8-7-9-15(23)17(14)24/h7-9,16H,10-13H2,1-6H3/b25-18-
• InChIKey: DWIYPBKJUPJDNR-BWAHOGKJSA-N
• XLogP: 6.42
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.46
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7E)-6-[(3-bromo-2-fluorophenyl)methyl]-7-tert-butylsulfanylimino-5-azaspiro[2.4]heptane-5-carboxylate?

The IUPAC name of tert-butyl (7E)-6-[(3-bromo-2-fluorophenyl)methyl]-7-tert-butylsulfanylimino-5-azaspiro[2.4]heptane-5-carboxylate (CID 169173972) is tert-butyl (7E)-6-[(3-bromo-2-fluorophenyl)methyl]-7-tert-butylsulfanylimino-5-azaspiro[2.4]heptane-5-carboxylate.

What is the SMILES notation for tert-butyl (7E)-6-[(3-bromo-2-fluorophenyl)methyl]-7-tert-butylsulfanylimino-5-azaspiro[2.4]heptane-5-carboxylate?

The canonical SMILES for tert-butyl (7E)-6-[(3-bromo-2-fluorophenyl)methyl]-7-tert-butylsulfanylimino-5-azaspiro[2.4]heptane-5-carboxylate is CC(C)(C)OC(=O)N1CC2(CC2)/C(=N\SC(C)(C)C)C1Cc1cccc(Br)c1F.

What is the InChIKey of tert-butyl (7E)-6-[(3-bromo-2-fluorophenyl)methyl]-7-tert-butylsulfanylimino-5-azaspiro[2.4]heptane-5-carboxylate?

The InChIKey is DWIYPBKJUPJDNR-BWAHOGKJSA-N. The full InChI is InChI=1S/C22H30BrFN2O2S/c1-20(2,3)28-19(27)26-13-22(10-11-22)18(25-29-21(4,5)6)16(26)12-14-8-7-9-15(23)17(14)24/h7-9,16H,10-13H2,1-6H3/b25-18-.

What are the key properties of tert-butyl (7E)-6-[(3-bromo-2-fluorophenyl)methyl]-7-tert-butylsulfanylimino-5-azaspiro[2.4]heptane-5-carboxylate?

tert-butyl (7E)-6-[(3-bromo-2-fluorophenyl)methyl]-7-tert-butylsulfanylimino-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 485.46 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (7E)-6-[(3-bromo-2-fluorophenyl)methyl]-7-tert-butylsulfanylimino-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 169173972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).