4-[2-amino-5-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate

C106H131BF4N12O24 — CID 159296913

About 4-[2-amino-5-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate

4-[2-amino-5-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate (PubChem CID 159296913) has the molecular formula C106H131BF4N12O24 and a molecular weight of 2044.08 g/mol. Its IUPAC name is 4-[2-amino-5-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 4-[2-amino-5-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate
• PubChem CID: 159296913
• Molecular Formula: C106H131BF4N12O24
• Molecular Weight: 2044.08 g/mol
• Exact Mass: 2042.94
• IUPAC Name: 4-[2-amino-5-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate
• SMILES: CC(C)(C)OC(=O)c1ccc(-c2cc(B3OC(C)(C)C(C)(C)O3)cnc2N)cc1F.COC(=O)[C@@H]1C=C(C)CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C=C(c2cnc(N)c(-c3ccc(C(=O)OC(C)(C)C)c(F)c3)c2)CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C[C@H](c2cnc(N)c(-c3ccc(C(=O)O)c(F)c3)c2)CN1.COC(=O)[C@@H]1C[C@H](c2cnc(N)c(-c3ccc(C(=O)OC(C)(C)C)c(F)c3)c2)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H34FN3O6.C27H32FN3O6.C22H28BFN2O4.C18H18FN3O4.C12H19NO4/c2*1-26(2,3)36-23(32)18-9-8-15(11-20(18)28)19-10-16(13-30-22(19)29)17-12-21(24(33)35-7)31(14-17)25(34)37-27(4,5)6;1-20(2,3)28-19(27)15-9-8-13(10-17(15)24)16-11-14(12-26-18(16)25)23-29-21(4,5)22(6,7)30-23;1-26-18(25)15-6-11(7-21-15)10-4-13(16(20)22-8-10)9-2-3-12(17(23)24)14(19)5-9;1-8-6-9(10(14)16-5)13(7-8)11(15)17-12(2,3)4/h8-11,13,17,21H,12,14H2,1-7H3,(H2,29,30);8-13,21H,14H2,1-7H3,(H2,29,30);8-12H,1-7H3,(H2,25,26);2-5,8,11,15,21H,6-7H2,1H3,(H2,20,22)(H,23,24);6,9H,7H2,1-5H3/t17-,21-;21-;;11-,15-;9-/m00.00/s1
• InChIKey: LAVLMPBEERXTBF-VNKRZYJQSA-N
• XLogP: 16.53
• TPSA: 496.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 16
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2044.08
LogP ≤ 5	16.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate?

The IUPAC name of 4-[2-amino-5-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate (CID 159296913) is 4-[2-amino-5-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate.

What is the SMILES notation for 4-[2-amino-5-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate?

The canonical SMILES for 4-[2-amino-5-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate is CC(C)(C)OC(=O)c1ccc(-c2cc(B3OC(C)(C)C(C)(C)O3)cnc2N)cc1F.COC(=O)[C@@H]1C=C(C)CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C=C(c2cnc(N)c(-c3ccc(C(=O)OC(C)(C)C)c(F)c3)c2)CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C[C@H](c2cnc(N)c(-c3ccc(C(=O)O)c(F)c3)c2)CN1.COC(=O)[C@@H]1C[C@H](c2cnc(N)c(-c3ccc(C(=O)OC(C)(C)C)c(F)c3)c2)CN1C(=O)OC(C)(C)C.

What is the InChIKey of 4-[2-amino-5-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate?

The InChIKey is LAVLMPBEERXTBF-VNKRZYJQSA-N. The full InChI is InChI=1S/C27H34FN3O6.C27H32FN3O6.C22H28BFN2O4.C18H18FN3O4.C12H19NO4/c2*1-26(2,3)36-23(32)18-9-8-15(11-20(18)28)19-10-16(13-30-22(19)29)17-12-21(24(33)35-7)31(14-17)25(34)37-27(4,5)6;1-20(2,3)28-19(27)15-9-8-13(10-17(15)24)16-11-14(12-26-18(16)25)23-29-21(4,5)22(6,7)30-23;1-26-18(25)15-6-11(7-21-15)10-4-13(16(20)22-8-10)9-2-3-12(17(23)24)14(19)5-9;1-8-6-9(10(14)16-5)13(7-8)11(15)17-12(2,3)4/h8-11,13,17,21H,12,14H2,1-7H3,(H2,29,30);8-13,21H,14H2,1-7H3,(H2,29,30);8-12H,1-7H3,(H2,25,26);2-5,8,11,15,21H,6-7H2,1H3,(H2,20,22)(H,23,24);6,9H,7H2,1-5H3/t17-,21-;21-;;11-,15-;9-/m00.00/s1.

What are the key properties of 4-[2-amino-5-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate?

4-[2-amino-5-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate has a molecular weight of 2044.08 g/mol, XLogP of 16.53, 16 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-5-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate is sourced from PubChem (CID 159296913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).