6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;tert-butyl 6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

C55H53Br2F4N3O7 — CID 169426193

About 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;tert-butyl 6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;tert-butyl 6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 169426193) has the molecular formula C55H53Br2F4N3O7 and a molecular weight of 1103.84 g/mol. Its IUPAC name is 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;tert-butyl 6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

• Compound Name: 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;tert-butyl 6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
• PubChem CID: 169426193
• Molecular Formula: C55H53Br2F4N3O7
• Molecular Weight: 1103.84 g/mol
• Exact Mass: 1101.22
• IUPAC Name: 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;tert-butyl 6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(CC2)CC1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)C1.CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)OCC(=O)c1ccc2c(c1)C(F)(F)c1cc(Br)ccc1-2
• InChI: InChI=1S/C28H27BrF2N2O2.C27H26BrF2NO5/c1-26(2,3)35-25(34)33-15-27(8-9-27)13-24(33)23-11-17(14-32-23)16-4-6-19-20-7-5-18(29)12-22(20)28(30,31)21(19)10-16;1-25(2,3)36-24(34)31-14-26(8-9-26)12-21(31)23(33)35-13-22(32)15-4-6-17-18-7-5-16(28)11-20(18)27(29,30)19(17)10-15/h4-7,10,12,14,24H,8-9,11,13,15H2,1-3H3;4-7,10-11,21H,8-9,12-14H2,1-3H3/t;21-/m.0/s1
• InChIKey: INSUQBRYIZNOMC-ISJBOPPTSA-N
• XLogP: 13.63
• TPSA: 114.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1103.84
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;tert-butyl 6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

The IUPAC name of 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;tert-butyl 6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 169426193) is 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;tert-butyl 6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

What is the SMILES notation for 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;tert-butyl 6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

The canonical SMILES for 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;tert-butyl 6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is CC(C)(C)OC(=O)N1CC2(CC2)CC1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)C1.CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)OCC(=O)c1ccc2c(c1)C(F)(F)c1cc(Br)ccc1-2.

What is the InChIKey of 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;tert-butyl 6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

The InChIKey is INSUQBRYIZNOMC-ISJBOPPTSA-N. The full InChI is InChI=1S/C28H27BrF2N2O2.C27H26BrF2NO5/c1-26(2,3)35-25(34)33-15-27(8-9-27)13-24(33)23-11-17(14-32-23)16-4-6-19-20-7-5-18(29)12-22(20)28(30,31)21(19)10-16;1-25(2,3)36-24(34)31-14-26(8-9-26)12-21(31)23(33)35-13-22(32)15-4-6-17-18-7-5-16(28)11-20(18)27(29,30)19(17)10-15/h4-7,10,12,14,24H,8-9,11,13,15H2,1-3H3;4-7,10-11,21H,8-9,12-14H2,1-3H3/t;21-/m.0/s1.

What are the key properties of 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;tert-butyl 6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;tert-butyl 6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 1103.84 g/mol, XLogP of 13.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;tert-butyl 6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 169426193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).