tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

C59H60Br2F4N6O6 — CID 157213649

About tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 157213649) has the molecular formula C59H60Br2F4N6O6 and a molecular weight of 1184.96 g/mol. Its IUPAC name is tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
• PubChem CID: 157213649
• Molecular Formula: C59H60Br2F4N6O6
• Molecular Weight: 1184.96 g/mol
• Exact Mass: 1182.29
• IUPAC Name: tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1.CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)n1C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H34BrF2N3O4.C27H26BrF2N3O2/c1-29(2,3)41-27(39)37-17-31(11-12-31)15-24(37)26-36-16-25(38(26)28(40)42-30(4,5)6)18-7-9-20-21-10-8-19(33)14-23(21)32(34,35)22(20)13-18;1-25(2,3)35-24(34)33-14-26(8-9-26)12-22(33)23-31-13-21(32-23)15-4-6-17-18-7-5-16(28)11-20(18)27(29,30)19(17)10-15/h7-10,13-14,16,24H,11-12,15,17H2,1-6H3;4-7,10-11,13,22H,8-9,12,14H2,1-3H3,(H,31,32)/t24-;22-/m00/s1
• InChIKey: ASEAOEUOUBGFNR-YCBRDRRGSA-N
• XLogP: 16.10
• TPSA: 131.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1184.96
LogP ≤ 5	16.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

The IUPAC name of tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 157213649) is tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

What is the SMILES notation for tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

The canonical SMILES for tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1.CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)n1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

The InChIKey is ASEAOEUOUBGFNR-YCBRDRRGSA-N. The full InChI is InChI=1S/C32H34BrF2N3O4.C27H26BrF2N3O2/c1-29(2,3)41-27(39)37-17-31(11-12-31)15-24(37)26-36-16-25(38(26)28(40)42-30(4,5)6)18-7-9-20-21-10-8-19(33)14-23(21)32(34,35)22(20)13-18;1-25(2,3)35-24(34)33-14-26(8-9-26)12-22(33)23-31-13-21(32-23)15-4-6-17-18-7-5-16(28)11-20(18)27(29,30)19(17)10-15/h7-10,13-14,16,24H,11-12,15,17H2,1-6H3;4-7,10-11,13,22H,8-9,12,14H2,1-3H3,(H,31,32)/t24-;22-/m00/s1.

What are the key properties of tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 1184.96 g/mol, XLogP of 16.10, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 157213649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).