tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-oxopropanoic acid

C50H54F2N4O7 — CID 159460110

About tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-oxopropanoic acid

tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-oxopropanoic acid (PubChem CID 159460110) has the molecular formula C50H54F2N4O7 and a molecular weight of 861.00 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-oxopropanoic acid.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-oxopropanoic acid
• PubChem CID: 159460110
• Molecular Formula: C50H54F2N4O7
• Molecular Weight: 861.00 g/mol
• Exact Mass: 860.40
• IUPAC Name: tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-oxopropanoic acid
• SMILES: CC(=O)C(=O)O.CC(C)(C)OC(=O)N1CC2(CC2)CC1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5c(c4)CC([C@@H]4[C@H]6CC[C@H](C6)N4C(=O)OC(C)(C)C)=N5)ccc2-3)C1
• InChI: InChI=1S/C47H50F2N4O4.C3H4O3/c1-44(2,3)56-42(54)52-25-46(15-16-46)23-40(52)38-22-31(24-50-38)28-9-13-34-33-12-8-27(19-35(33)47(48,49)36(34)20-28)26-10-14-37-30(17-26)21-39(51-37)41-29-7-11-32(18-29)53(41)43(55)57-45(4,5)6;1-2(4)3(5)6/h8-10,12-14,17,19-20,24,29,32,40-41H,7,11,15-16,18,21-23,25H2,1-6H3;1H3,(H,5,6)/t29-,32+,40?,41-;/m0./s1
• InChIKey: NFDDCBAMBXBORY-MLVLWXQHSA-N
• XLogP: 10.53
• TPSA: 138.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.00
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-oxopropanoic acid?

The IUPAC name of tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-oxopropanoic acid (CID 159460110) is tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-oxopropanoic acid.

What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-oxopropanoic acid?

The canonical SMILES for tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-oxopropanoic acid is CC(=O)C(=O)O.CC(C)(C)OC(=O)N1CC2(CC2)CC1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5c(c4)CC([C@@H]4[C@H]6CC[C@H](C6)N4C(=O)OC(C)(C)C)=N5)ccc2-3)C1.

What is the InChIKey of tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-oxopropanoic acid?

The InChIKey is NFDDCBAMBXBORY-MLVLWXQHSA-N. The full InChI is InChI=1S/C47H50F2N4O4.C3H4O3/c1-44(2,3)56-42(54)52-25-46(15-16-46)23-40(52)38-22-31(24-50-38)28-9-13-34-33-12-8-27(19-35(33)47(48,49)36(34)20-28)26-10-14-37-30(17-26)21-39(51-37)41-29-7-11-32(18-29)53(41)43(55)57-45(4,5)6;1-2(4)3(5)6/h8-10,12-14,17,19-20,24,29,32,40-41H,7,11,15-16,18,21-23,25H2,1-6H3;1H3,(H,5,6)/t29-,32+,40?,41-;/m0./s1.

What are the key properties of tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-oxopropanoic acid?

tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-oxopropanoic acid has a molecular weight of 861.00 g/mol, XLogP of 10.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-oxopropanoic acid is sourced from PubChem (CID 159460110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).