tert-butyl (3R)-3-[3-[4-(2,6-difluorophenoxy)phenyl]-4,6-dioxofuro[3,4-b]pyrrol-1-yl]pyrrolidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-3-methoxycarbonyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid;dimethyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2,3-dicarboxylate

C86H86F6N6O20 — CID 159965659

About tert-butyl (3R)-3-[3-[4-(2,6-difluorophenoxy)phenyl]-4,6-dioxofuro[3,4-b]pyrrol-1-yl]pyrrolidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-3-methoxycarbonyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid;dimethyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2,3-dicarboxylate

tert-butyl (3R)-3-[3-[4-(2,6-difluorophenoxy)phenyl]-4,6-dioxofuro[3,4-b]pyrrol-1-yl]pyrrolidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-3-methoxycarbonyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid;dimethyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2,3-dicarboxylate (PubChem CID 159965659) has the molecular formula C86H86F6N6O20 and a molecular weight of 1637.64 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-[4-(2,6-difluorophenoxy)phenyl]-4,6-dioxofuro[3,4-b]pyrrol-1-yl]pyrrolidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-3-methoxycarbonyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid;dimethyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2,3-dicarboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[3-[4-(2,6-difluorophenoxy)phenyl]-4,6-dioxofuro[3,4-b]pyrrol-1-yl]pyrrolidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-3-methoxycarbonyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid;dimethyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2,3-dicarboxylate
• PubChem CID: 159965659
• Molecular Formula: C86H86F6N6O20
• Molecular Weight: 1637.64 g/mol
• Exact Mass: 1636.58
• IUPAC Name: tert-butyl (3R)-3-[3-[4-(2,6-difluorophenoxy)phenyl]-4,6-dioxofuro[3,4-b]pyrrol-1-yl]pyrrolidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-3-methoxycarbonyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid;dimethyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2,3-dicarboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c2C(=O)OC3=O)C1.COC(=O)c1c(-c2ccc(Oc3c(F)cccc3F)cc2)cn([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1C(=O)O.COC(=O)c1c(-c2ccc(Oc3c(F)cccc3F)cc2)cn([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1C(=O)OC
• InChI: InChI=1S/C30H32F2N2O7.C29H30F2N2O7.C27H24F2N2O6/c1-30(2,3)41-29(37)33-15-7-8-19(16-33)34-17-21(24(27(35)38-4)25(34)28(36)39-5)18-11-13-20(14-12-18)40-26-22(31)9-6-10-23(26)32;1-29(2,3)40-28(37)32-14-6-7-18(15-32)33-16-20(23(27(36)38-4)24(33)26(34)35)17-10-12-19(13-11-17)39-25-21(30)8-5-9-22(25)31;1-27(2,3)37-26(34)30-12-11-16(13-30)31-14-18(21-22(31)25(33)36-24(21)32)15-7-9-17(10-8-15)35-23-19(28)5-4-6-20(23)29/h6,9-14,17,19H,7-8,15-16H2,1-5H3;5,8-13,16,18H,6-7,14-15H2,1-4H3,(H,34,35);4-10,14,16H,11-13H2,1-3H3/t19-;18-;16-/m111/s1
• InChIKey: ODWYFFLPBITVSX-PNLNGZHLSA-N
• XLogP: 18.37
• TPSA: 290.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1637.64
LogP ≤ 5	18.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-[4-(2,6-difluorophenoxy)phenyl]-4,6-dioxofuro[3,4-b]pyrrol-1-yl]pyrrolidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-3-methoxycarbonyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid;dimethyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2,3-dicarboxylate?

The IUPAC name of tert-butyl (3R)-3-[3-[4-(2,6-difluorophenoxy)phenyl]-4,6-dioxofuro[3,4-b]pyrrol-1-yl]pyrrolidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-3-methoxycarbonyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid;dimethyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2,3-dicarboxylate (CID 159965659) is tert-butyl (3R)-3-[3-[4-(2,6-difluorophenoxy)phenyl]-4,6-dioxofuro[3,4-b]pyrrol-1-yl]pyrrolidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-3-methoxycarbonyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid;dimethyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2,3-dicarboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[3-[4-(2,6-difluorophenoxy)phenyl]-4,6-dioxofuro[3,4-b]pyrrol-1-yl]pyrrolidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-3-methoxycarbonyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid;dimethyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2,3-dicarboxylate?

The canonical SMILES for tert-butyl (3R)-3-[3-[4-(2,6-difluorophenoxy)phenyl]-4,6-dioxofuro[3,4-b]pyrrol-1-yl]pyrrolidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-3-methoxycarbonyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid;dimethyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2,3-dicarboxylate is CC(C)(C)OC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c2C(=O)OC3=O)C1.COC(=O)c1c(-c2ccc(Oc3c(F)cccc3F)cc2)cn([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1C(=O)O.COC(=O)c1c(-c2ccc(Oc3c(F)cccc3F)cc2)cn([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1C(=O)OC.

What is the InChIKey of tert-butyl (3R)-3-[3-[4-(2,6-difluorophenoxy)phenyl]-4,6-dioxofuro[3,4-b]pyrrol-1-yl]pyrrolidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-3-methoxycarbonyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid;dimethyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2,3-dicarboxylate?

The InChIKey is ODWYFFLPBITVSX-PNLNGZHLSA-N. The full InChI is InChI=1S/C30H32F2N2O7.C29H30F2N2O7.C27H24F2N2O6/c1-30(2,3)41-29(37)33-15-7-8-19(16-33)34-17-21(24(27(35)38-4)25(34)28(36)39-5)18-11-13-20(14-12-18)40-26-22(31)9-6-10-23(26)32;1-29(2,3)40-28(37)32-14-6-7-18(15-32)33-16-20(23(27(36)38-4)24(33)26(34)35)17-10-12-19(13-11-17)39-25-21(30)8-5-9-22(25)31;1-27(2,3)37-26(34)30-12-11-16(13-30)31-14-18(21-22(31)25(33)36-24(21)32)15-7-9-17(10-8-15)35-23-19(28)5-4-6-20(23)29/h6,9-14,17,19H,7-8,15-16H2,1-5H3;5,8-13,16,18H,6-7,14-15H2,1-4H3,(H,34,35);4-10,14,16H,11-13H2,1-3H3/t19-;18-;16-/m111/s1.

What are the key properties of tert-butyl (3R)-3-[3-[4-(2,6-difluorophenoxy)phenyl]-4,6-dioxofuro[3,4-b]pyrrol-1-yl]pyrrolidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-3-methoxycarbonyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid;dimethyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2,3-dicarboxylate?

tert-butyl (3R)-3-[3-[4-(2,6-difluorophenoxy)phenyl]-4,6-dioxofuro[3,4-b]pyrrol-1-yl]pyrrolidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-3-methoxycarbonyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid;dimethyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2,3-dicarboxylate has a molecular weight of 1637.64 g/mol, XLogP of 18.37, 16 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[3-[4-(2,6-difluorophenoxy)phenyl]-4,6-dioxofuro[3,4-b]pyrrol-1-yl]pyrrolidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-3-methoxycarbonyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid;dimethyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 159965659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).