tert-butyl (3R,4S)-3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate;bis(tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate);1-(2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2,2,2-trifluoroethanone;ethyl ethanimidate;bis(N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate;hydrochloride

C121H154ClF6N29O22 — CID 167689251

About tert-butyl (3R,4S)-3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate;bis(tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate);1-(2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2,2,2-trifluoroethanone;ethyl ethanimidate;bis(N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate;hydrochloride

tert-butyl (3R,4S)-3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate;bis(tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate);1-(2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2,2,2-trifluoroethanone;ethyl ethanimidate;bis(N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate;hydrochloride (PubChem CID 167689251) has the molecular formula C121H154ClF6N29O22 and a molecular weight of 2516.18 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate;bis(tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate);1-(2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2,2,2-trifluoroethanone;ethyl ethanimidate;bis(N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate;bis(tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate);1-(2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2,2,2-trifluoroethanone;ethyl ethanimidate;bis(N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate;hydrochloride
• PubChem CID: 167689251
• Molecular Formula: C121H154ClF6N29O22
• Molecular Weight: 2516.18 g/mol
• Exact Mass: 2514.14
• IUPAC Name: tert-butyl (3R,4S)-3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate;bis(tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate);1-(2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2,2,2-trifluoroethanone;ethyl ethanimidate;bis(N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](N)[C@@H](N)C1.CC1=NC2CN(C(=O)C(F)(F)F)CC2N1C.CC1=NC2CN(C(=O)OC(C)(C)C)CC2C1.CC1=NC2CN(C(=O)OC(C)(C)C)CC2C1.CC1=NC2CN(C(=O)OC(C)(C)C)CC2N1C.Cc1nc2c(n1C)CN(C(=O)Nc1nc(-c3ccc(F)cc3)ccc1[N+](=O)[O-])C2.Cc1nc2c(n1C)CN(C(=O)Nc1nc(-c3ccc(F)cc3)ccc1[N+](=O)[O-])C2.Cl.O=C(Nc1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-])Oc1ccccc1.O=COc1ccccc1.[H]/N=C(\C)OCC
• InChI: InChI=1S/2C19H17FN6O3.C18H12FN3O4.C12H21N3O2.2C12H20N2O2.C9H12F3N3O.C9H19N3O2.C7H6O2.C4H9NO.ClH/c2*1-11-21-15-9-25(10-17(15)24(11)2)19(27)23-18-16(26(28)29)8-7-14(22-18)12-3-5-13(20)6-4-12;19-13-8-6-12(7-9-13)15-10-11-16(22(24)25)17(20-15)21-18(23)26-14-4-2-1-3-5-14;1-8-13-9-6-15(7-10(9)14(8)5)11(16)17-12(2,3)4;2*1-8-5-9-6-14(7-10(9)13-8)11(15)16-12(2,3)4;1-5-13-6-3-15(4-7(6)14(5)2)8(16)9(10,11)12;1-9(2,3)14-8(13)12-4-6(10)7(11)5-12;8-6-9-7-4-2-1-3-5-7;1-3-6-4(2)5;/h2*3-8H,9-10H2,1-2H3,(H,22,23,27);1-11H,(H,20,21,23);9-10H,6-7H2,1-5H3;2*9-10H,5-7H2,1-4H3;6-7H,3-4H2,1-2H3;6-7H,4-5,10-11H2,1-3H3;1-6H;5H,3H2,1-2H3;1H/b;;;;;;;;;5-4+;/t;;;;;;;6-,7+
• InChIKey: CGXHZKFRXDWTEM-XWBIDLDISA-N
• XLogP: 19.74
• TPSA: 612.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 38
• Rotatable Bonds: 13
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2516.18
LogP ≤ 5	19.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate;bis(tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate);1-(2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2,2,2-trifluoroethanone;ethyl ethanimidate;bis(N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate;hydrochloride?

The IUPAC name of tert-butyl (3R,4S)-3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate;bis(tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate);1-(2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2,2,2-trifluoroethanone;ethyl ethanimidate;bis(N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate;hydrochloride (CID 167689251) is tert-butyl (3R,4S)-3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate;bis(tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate);1-(2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2,2,2-trifluoroethanone;ethyl ethanimidate;bis(N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate;hydrochloride.

What is the SMILES notation for tert-butyl (3R,4S)-3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate;bis(tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate);1-(2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2,2,2-trifluoroethanone;ethyl ethanimidate;bis(N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate;hydrochloride?

The canonical SMILES for tert-butyl (3R,4S)-3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate;bis(tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate);1-(2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2,2,2-trifluoroethanone;ethyl ethanimidate;bis(N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate;hydrochloride is CC(C)(C)OC(=O)N1C[C@@H](N)[C@@H](N)C1.CC1=NC2CN(C(=O)C(F)(F)F)CC2N1C.CC1=NC2CN(C(=O)OC(C)(C)C)CC2C1.CC1=NC2CN(C(=O)OC(C)(C)C)CC2C1.CC1=NC2CN(C(=O)OC(C)(C)C)CC2N1C.Cc1nc2c(n1C)CN(C(=O)Nc1nc(-c3ccc(F)cc3)ccc1[N+](=O)[O-])C2.Cc1nc2c(n1C)CN(C(=O)Nc1nc(-c3ccc(F)cc3)ccc1[N+](=O)[O-])C2.Cl.O=C(Nc1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-])Oc1ccccc1.O=COc1ccccc1.[H]/N=C(\C)OCC.

What is the InChIKey of tert-butyl (3R,4S)-3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate;bis(tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate);1-(2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2,2,2-trifluoroethanone;ethyl ethanimidate;bis(N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate;hydrochloride?

The InChIKey is CGXHZKFRXDWTEM-XWBIDLDISA-N. The full InChI is InChI=1S/2C19H17FN6O3.C18H12FN3O4.C12H21N3O2.2C12H20N2O2.C9H12F3N3O.C9H19N3O2.C7H6O2.C4H9NO.ClH/c2*1-11-21-15-9-25(10-17(15)24(11)2)19(27)23-18-16(26(28)29)8-7-14(22-18)12-3-5-13(20)6-4-12;19-13-8-6-12(7-9-13)15-10-11-16(22(24)25)17(20-15)21-18(23)26-14-4-2-1-3-5-14;1-8-13-9-6-15(7-10(9)14(8)5)11(16)17-12(2,3)4;2*1-8-5-9-6-14(7-10(9)13-8)11(15)16-12(2,3)4;1-5-13-6-3-15(4-7(6)14(5)2)8(16)9(10,11)12;1-9(2,3)14-8(13)12-4-6(10)7(11)5-12;8-6-9-7-4-2-1-3-5-7;1-3-6-4(2)5;/h2*3-8H,9-10H2,1-2H3,(H,22,23,27);1-11H,(H,20,21,23);9-10H,6-7H2,1-5H3;2*9-10H,5-7H2,1-4H3;6-7H,3-4H2,1-2H3;6-7H,4-5,10-11H2,1-3H3;1-6H;5H,3H2,1-2H3;1H/b;;;;;;;;;5-4+;/t;;;;;;;6-,7+;;;.

What are the key properties of tert-butyl (3R,4S)-3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate;bis(tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate);1-(2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2,2,2-trifluoroethanone;ethyl ethanimidate;bis(N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate;hydrochloride?

tert-butyl (3R,4S)-3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate;bis(tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate);1-(2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2,2,2-trifluoroethanone;ethyl ethanimidate;bis(N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate;hydrochloride has a molecular weight of 2516.18 g/mol, XLogP of 19.74, 13 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate;bis(tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate);1-(2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2,2,2-trifluoroethanone;ethyl ethanimidate;bis(N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate;hydrochloride is sourced from PubChem (CID 167689251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).