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

C83H112ClF4N17O16 — CID 157139262

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

tert-butyl (3S,4R)-3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate;tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 2-methyl-4,6-dihydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate;1-(2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-2,2,2-trifluoroethanone;ethyl ethanimidate;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;hydrochloride (PubChem CID 157139262) has the molecular formula C83H112ClF4N17O16 and a molecular weight of 1715.36 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate;tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 2-methyl-4,6-dihydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate;1-(2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-2,2,2-trifluoroethanone;ethyl ethanimidate;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (3S,4R)-3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate;tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 2-methyl-4,6-dihydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate;1-(2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-2,2,2-trifluoroethanone;ethyl ethanimidate;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;hydrochloride
• PubChem CID: 157139262
• Molecular Formula: C83H112ClF4N17O16
• Molecular Weight: 1715.36 g/mol
• Exact Mass: 1713.81
• IUPAC Name: tert-butyl (3S,4R)-3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate;tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 2-methyl-4,6-dihydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate;1-(2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-2,2,2-trifluoroethanone;ethyl ethanimidate;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](N)[C@@H](N)C1.CC1=NC2=C(C1)CN(C(=O)OC(C)(C)C)C2.CC1=NC2CN(C(=O)OC(C)(C)C)CC2C1.Cc1nc2c(n1C)CN(C(=O)C(F)(F)F)C2.Cc1nc2c(n1C)CN(C(=O)OC(C)(C)C)C2.Cl.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-].[H]/N=C(\C)OCC
• InChI: InChI=1S/C25H16FN3O6.C12H19N3O2.C12H20N2O2.C12H18N2O2.C9H10F3N3O.C9H19N3O2.C4H9NO.ClH/c26-18-13-11-17(12-14-18)21-15-16-22(29(32)33)23(27-21)28(24(30)34-19-7-3-1-4-8-19)25(31)35-20-9-5-2-6-10-20;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;1-3-6-4(2)5;/h1-16H;6-7H2,1-5H3;9-10H,5-7H2,1-4H3;5-7H2,1-4H3;3-4H2,1-2H3;6-7H,4-5,10-11H2,1-3H3;5H,3H2,1-2H3;1H/b;;;;;;5-4+;/t;;;;;6-,7+
• InChIKey: QNLPNNGYTVSUHP-UMXTVKDMSA-N
• XLogP: 14.89
• TPSA: 395.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 6
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1715.36
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3S,4R)-3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate;tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 2-methyl-4,6-dihydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate;1-(2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-2,2,2-trifluoroethanone;ethyl ethanimidate;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;hydrochloride (CID 157139262) is tert-butyl (3S,4R)-3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate;tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 2-methyl-4,6-dihydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate;1-(2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-2,2,2-trifluoroethanone;ethyl ethanimidate;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;hydrochloride.

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

The canonical SMILES for tert-butyl (3S,4R)-3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate;tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 2-methyl-4,6-dihydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate;1-(2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-2,2,2-trifluoroethanone;ethyl ethanimidate;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;hydrochloride is CC(C)(C)OC(=O)N1C[C@@H](N)[C@@H](N)C1.CC1=NC2=C(C1)CN(C(=O)OC(C)(C)C)C2.CC1=NC2CN(C(=O)OC(C)(C)C)CC2C1.Cc1nc2c(n1C)CN(C(=O)C(F)(F)F)C2.Cc1nc2c(n1C)CN(C(=O)OC(C)(C)C)C2.Cl.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-].[H]/N=C(\C)OCC.

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

The InChIKey is QNLPNNGYTVSUHP-UMXTVKDMSA-N. The full InChI is InChI=1S/C25H16FN3O6.C12H19N3O2.C12H20N2O2.C12H18N2O2.C9H10F3N3O.C9H19N3O2.C4H9NO.ClH/c26-18-13-11-17(12-14-18)21-15-16-22(29(32)33)23(27-21)28(24(30)34-19-7-3-1-4-8-19)25(31)35-20-9-5-2-6-10-20;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;1-3-6-4(2)5;/h1-16H;6-7H2,1-5H3;9-10H,5-7H2,1-4H3;5-7H2,1-4H3;3-4H2,1-2H3;6-7H,4-5,10-11H2,1-3H3;5H,3H2,1-2H3;1H/b;;;;;;5-4+;/t;;;;;6-,7+;;.

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

tert-butyl (3S,4R)-3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate;tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 2-methyl-4,6-dihydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate;1-(2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-2,2,2-trifluoroethanone;ethyl ethanimidate;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;hydrochloride has a molecular weight of 1715.36 g/mol, XLogP of 14.89, 6 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4R)-3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate;tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 2-methyl-4,6-dihydro-3H-pyrrolo[2,3-c]pyrrole-5-carboxylate;1-(2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-2,2,2-trifluoroethanone;ethyl ethanimidate;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;hydrochloride is sourced from PubChem (CID 157139262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).