tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[5-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2,4-dioxopentyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-methoxy-2,4-dioxobutyl)pyrrolidine-1-carboxylate;3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-pyrrolidin-3-ylpentane-2,4-dione;methyl 3-chloro-3-oxopropanoate;bis(4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxobutanoic acid)

C127H159ClF3N17O29S3 — CID 157202123

About tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[5-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2,4-dioxopentyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-methoxy-2,4-dioxobutyl)pyrrolidine-1-carboxylate;3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-pyrrolidin-3-ylpentane-2,4-dione;methyl 3-chloro-3-oxopropanoate;bis(4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxobutanoic acid)

tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[5-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2,4-dioxopentyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-methoxy-2,4-dioxobutyl)pyrrolidine-1-carboxylate;3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-pyrrolidin-3-ylpentane-2,4-dione;methyl 3-chloro-3-oxopropanoate;bis(4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxobutanoic acid) (PubChem CID 157202123) has the molecular formula C127H159ClF3N17O29S3 and a molecular weight of 2576.41 g/mol. Its IUPAC name is tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[5-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2,4-dioxopentyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-methoxy-2,4-dioxobutyl)pyrrolidine-1-carboxylate;3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-pyrrolidin-3-ylpentane-2,4-dione;methyl 3-chloro-3-oxopropanoate;bis(4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxobutanoic acid).

Molecular Properties

• Compound Name: tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[5-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2,4-dioxopentyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-methoxy-2,4-dioxobutyl)pyrrolidine-1-carboxylate;3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-pyrrolidin-3-ylpentane-2,4-dione;methyl 3-chloro-3-oxopropanoate;bis(4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxobutanoic acid)
• PubChem CID: 157202123
• Molecular Formula: C127H159ClF3N17O29S3
• Molecular Weight: 2576.41 g/mol
• Exact Mass: 2574.03
• IUPAC Name: tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[5-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2,4-dioxopentyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-methoxy-2,4-dioxobutyl)pyrrolidine-1-carboxylate;3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-pyrrolidin-3-ylpentane-2,4-dione;methyl 3-chloro-3-oxopropanoate;bis(4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxobutanoic acid)
• SMILES: CC(C)(C)OC(=O)N1CCC(CC(=O)CC(=O)O)C1.CC(C)(C)OC(=O)N1CCC(CC(=O)CC(=O)O)C1.CC(C)(C)OC(=O)N1CCC(N)C1.COC(=O)CC(=O)CC1CCN(C(=O)OC(C)(C)C)C1.COC(=O)CC(=O)Cl.Cn1ccnc1-c1cc2nccc(Oc3ccc(CC(=O)CC(=O)CC4CCN(C(=O)OC(C)(C)C)C4)cc3F)c2s1.Cn1ccnc1-c1cc2nccc(Oc3ccc(CC(=O)CC(=O)CC4CCNC4)cc3F)c2s1.Cn1ccnc1-c1cc2nccc(Oc3ccc(N)cc3F)c2s1
• InChI: InChI=1S/C31H33FN4O5S.C26H25FN4O3S.C17H13FN4OS.C14H23NO5.2C13H21NO5.C9H18N2O2.C4H5ClO3/c1-31(2,3)41-30(39)36-11-8-20(18-36)14-22(38)16-21(37)13-19-5-6-25(23(32)15-19)40-26-7-9-33-24-17-27(42-28(24)26)29-34-10-12-35(29)4;1-31-9-8-30-26(31)24-14-21-25(35-24)23(5-7-29-21)34-22-3-2-16(12-20(22)27)10-18(32)13-19(33)11-17-4-6-28-15-17;1-22-7-6-21-17(22)15-9-12-16(24-15)14(4-5-20-12)23-13-3-2-10(19)8-11(13)18;1-14(2,3)20-13(18)15-6-5-10(9-15)7-11(16)8-12(17)19-4;2*1-13(2,3)19-12(18)14-5-4-9(8-14)6-10(15)7-11(16)17;1-9(2,3)13-8(12)11-5-4-7(10)6-11;1-8-4(7)2-3(5)6/h5-7,9-10,12,15,17,20H,8,11,13-14,16,18H2,1-4H3;2-3,5,7-9,12,14,17,28H,4,6,10-11,13,15H2,1H3;2-9H,19H2,1H3;10H,5-9H2,1-4H3;2*9H,4-8H2,1-3H3,(H,16,17);7H,4-6,10H2,1-3H3;2H2,1H3
• InChIKey: AQXMWEDMSDORGR-UHFFFAOYSA-N
• XLogP: 21.64
• TPSA: 595.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 42
• Rotatable Bonds: 35
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2576.41
LogP ≤ 5	21.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[5-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2,4-dioxopentyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-methoxy-2,4-dioxobutyl)pyrrolidine-1-carboxylate;3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-pyrrolidin-3-ylpentane-2,4-dione;methyl 3-chloro-3-oxopropanoate;bis(4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxobutanoic acid)?

The IUPAC name of tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[5-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2,4-dioxopentyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-methoxy-2,4-dioxobutyl)pyrrolidine-1-carboxylate;3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-pyrrolidin-3-ylpentane-2,4-dione;methyl 3-chloro-3-oxopropanoate;bis(4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxobutanoic acid) (CID 157202123) is tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[5-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2,4-dioxopentyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-methoxy-2,4-dioxobutyl)pyrrolidine-1-carboxylate;3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-pyrrolidin-3-ylpentane-2,4-dione;methyl 3-chloro-3-oxopropanoate;bis(4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxobutanoic acid).

What is the SMILES notation for tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[5-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2,4-dioxopentyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-methoxy-2,4-dioxobutyl)pyrrolidine-1-carboxylate;3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-pyrrolidin-3-ylpentane-2,4-dione;methyl 3-chloro-3-oxopropanoate;bis(4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxobutanoic acid)?

The canonical SMILES for tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[5-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2,4-dioxopentyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-methoxy-2,4-dioxobutyl)pyrrolidine-1-carboxylate;3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-pyrrolidin-3-ylpentane-2,4-dione;methyl 3-chloro-3-oxopropanoate;bis(4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxobutanoic acid) is CC(C)(C)OC(=O)N1CCC(CC(=O)CC(=O)O)C1.CC(C)(C)OC(=O)N1CCC(CC(=O)CC(=O)O)C1.CC(C)(C)OC(=O)N1CCC(N)C1.COC(=O)CC(=O)CC1CCN(C(=O)OC(C)(C)C)C1.COC(=O)CC(=O)Cl.Cn1ccnc1-c1cc2nccc(Oc3ccc(CC(=O)CC(=O)CC4CCN(C(=O)OC(C)(C)C)C4)cc3F)c2s1.Cn1ccnc1-c1cc2nccc(Oc3ccc(CC(=O)CC(=O)CC4CCNC4)cc3F)c2s1.Cn1ccnc1-c1cc2nccc(Oc3ccc(N)cc3F)c2s1.

What is the InChIKey of tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[5-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2,4-dioxopentyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-methoxy-2,4-dioxobutyl)pyrrolidine-1-carboxylate;3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-pyrrolidin-3-ylpentane-2,4-dione;methyl 3-chloro-3-oxopropanoate;bis(4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxobutanoic acid)?

The InChIKey is AQXMWEDMSDORGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O5S.C26H25FN4O3S.C17H13FN4OS.C14H23NO5.2C13H21NO5.C9H18N2O2.C4H5ClO3/c1-31(2,3)41-30(39)36-11-8-20(18-36)14-22(38)16-21(37)13-19-5-6-25(23(32)15-19)40-26-7-9-33-24-17-27(42-28(24)26)29-34-10-12-35(29)4;1-31-9-8-30-26(31)24-14-21-25(35-24)23(5-7-29-21)34-22-3-2-16(12-20(22)27)10-18(32)13-19(33)11-17-4-6-28-15-17;1-22-7-6-21-17(22)15-9-12-16(24-15)14(4-5-20-12)23-13-3-2-10(19)8-11(13)18;1-14(2,3)20-13(18)15-6-5-10(9-15)7-11(16)8-12(17)19-4;2*1-13(2,3)19-12(18)14-5-4-9(8-14)6-10(15)7-11(16)17;1-9(2,3)13-8(12)11-5-4-7(10)6-11;1-8-4(7)2-3(5)6/h5-7,9-10,12,15,17,20H,8,11,13-14,16,18H2,1-4H3;2-3,5,7-9,12,14,17,28H,4,6,10-11,13,15H2,1H3;2-9H,19H2,1H3;10H,5-9H2,1-4H3;2*9H,4-8H2,1-3H3,(H,16,17);7H,4-6,10H2,1-3H3;2H2,1H3.

What are the key properties of tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[5-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2,4-dioxopentyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-methoxy-2,4-dioxobutyl)pyrrolidine-1-carboxylate;3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-pyrrolidin-3-ylpentane-2,4-dione;methyl 3-chloro-3-oxopropanoate;bis(4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxobutanoic acid)?

tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[5-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2,4-dioxopentyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-methoxy-2,4-dioxobutyl)pyrrolidine-1-carboxylate;3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-pyrrolidin-3-ylpentane-2,4-dione;methyl 3-chloro-3-oxopropanoate;bis(4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxobutanoic acid) has a molecular weight of 2576.41 g/mol, XLogP of 21.64, 35 rotatable bonds, 5 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[5-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2,4-dioxopentyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-methoxy-2,4-dioxobutyl)pyrrolidine-1-carboxylate;3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-pyrrolidin-3-ylpentane-2,4-dione;methyl 3-chloro-3-oxopropanoate;bis(4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxobutanoic acid) is sourced from PubChem (CID 157202123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).