tert-butyl (6S)-6-[5-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

C24H28F3N3O5S — CID 122535508

About tert-butyl (6S)-6-[5-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl (6S)-6-[5-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 122535508) has the molecular formula C24H28F3N3O5S and a molecular weight of 527.57 g/mol. Its IUPAC name is tert-butyl (6S)-6-[5-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6S)-6-[5-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
• PubChem CID: 122535508
• Molecular Formula: C24H28F3N3O5S
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.17
• IUPAC Name: tert-butyl (6S)-6-[5-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc(OS(=O)(=O)C(F)(F)F)c3c2CCC3)[nH]1
• InChI: InChI=1S/C24H28F3N3O5S/c1-22(2,3)34-21(31)30-13-23(9-10-23)11-18(30)20-28-12-17(29-20)15-7-8-19(16-6-4-5-14(15)16)35-36(32,33)24(25,26)27/h7-8,12,18H,4-6,9-11,13H2,1-3H3,(H,28,29)/t18-/m0/s1
• InChIKey: IMHMCQUGDDZOPS-SFHVURJKSA-N
• XLogP: 5.26
• TPSA: 101.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-[5-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

The IUPAC name of tert-butyl (6S)-6-[5-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 122535508) is tert-butyl (6S)-6-[5-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

What is the SMILES notation for tert-butyl (6S)-6-[5-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

The canonical SMILES for tert-butyl (6S)-6-[5-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc(OS(=O)(=O)C(F)(F)F)c3c2CCC3)[nH]1.

What is the InChIKey of tert-butyl (6S)-6-[5-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

The InChIKey is IMHMCQUGDDZOPS-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28F3N3O5S/c1-22(2,3)34-21(31)30-13-23(9-10-23)11-18(30)20-28-12-17(29-20)15-7-8-19(16-6-4-5-14(15)16)35-36(32,33)24(25,26)27/h7-8,12,18H,4-6,9-11,13H2,1-3H3,(H,28,29)/t18-/m0/s1.

What are the key properties of tert-butyl (6S)-6-[5-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

tert-butyl (6S)-6-[5-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 527.57 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-6-[5-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 122535508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).