benzyl (4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-(methylamino)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-ethylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-ethylpyrrolidin-3-yl]carbamate;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;iodomethane;methane;methanol;2,2,2-trifluoroacetaldehyde;iodide

C135H192F6I2N21O21S- — CID 165009129

About benzyl (4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-(methylamino)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-ethylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-ethylpyrrolidin-3-yl]carbamate;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;iodomethane;methane;methanol;2,2,2-trifluoroacetaldehyde;iodide

benzyl (4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-(methylamino)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-ethylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-ethylpyrrolidin-3-yl]carbamate;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;iodomethane;methane;methanol;2,2,2-trifluoroacetaldehyde;iodide (PubChem CID 165009129) has the molecular formula C135H192F6I2N21O21S- and a molecular weight of 2845.01 g/mol. Its IUPAC name is benzyl (4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-(methylamino)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-ethylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-ethylpyrrolidin-3-yl]carbamate;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;iodomethane;methane;methanol;2,2,2-trifluoroacetaldehyde;iodide.

Molecular Properties

• Compound Name: benzyl (4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-(methylamino)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-ethylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-ethylpyrrolidin-3-yl]carbamate;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;iodomethane;methane;methanol;2,2,2-trifluoroacetaldehyde;iodide
• PubChem CID: 165009129
• Molecular Formula: C135H192F6I2N21O21S-
• Molecular Weight: 2845.01 g/mol
• Exact Mass: 2843.23
• IUPAC Name: benzyl (4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-(methylamino)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-ethylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-ethylpyrrolidin-3-yl]carbamate;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;iodomethane;methane;methanol;2,2,2-trifluoroacetaldehyde;iodide
• SMILES: C.CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1N(C)C(=O)OC(C)(C)C.CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1NC.CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1NC(=O)OC(C)(C)C.CC[C@@H]1CN(Cc2ccccc2)C[C@@H]1NC(=O)OC(C)(C)C.CC[C@@H]1CNC[C@@H]1NC(=O)OC(C)(C)C.CI.CO.O=CC(F)(F)F.[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1CN(C(=O)NCC(F)(F)F)C[C@H]1CC.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CN(C(=O)OCc2ccccc2)C[C@H]1CC.[I-]
• InChI: InChI=1S/C29H29N5O4S.C20H30N2O4.C19H28N2O4.C18H21F3N6O.C18H28N2O2.C15H22N2O2.C11H22N2O2.C2HF3O.CH3I.CH4O.CH4.HI/c1-4-22-18-33(29(35)38-20-21-11-7-5-8-12-21)19-26(22)32(3)27-24-15-16-34(28(24)31-17-25(27)30-2)39(36,37)23-13-9-6-10-14-23;1-6-16-12-22(19(24)25-14-15-10-8-7-9-11-15)13-17(16)21(5)18(23)26-20(2,3)4;1-5-15-11-21(12-16(15)20-17(22)25-19(2,3)4)18(23)24-13-14-9-7-6-8-10-14;1-4-11-8-27(17(28)25-10-18(19,20)21)9-14(11)26(3)15-12-5-6-23-16(12)24-7-13(15)22-2;1-5-15-12-20(11-14-9-7-6-8-10-14)13-16(15)19-17(21)22-18(2,3)4;1-3-13-9-17(10-14(13)16-2)15(18)19-11-12-7-5-4-6-8-12;1-5-8-6-12-7-9(8)13-10(14)15-11(2,3)4;3-2(4,5)1-6;2*1-2;;/h5-17,22,26H,4,18-20H2,1,3H3;7-11,16-17H,6,12-14H2,1-5H3;6-10,15-16H,5,11-13H2,1-4H3,(H,20,22);5-7,11,14H,4,8-10H2,1,3H3,(H,23,24)(H,25,28);6-10,15-16H,5,11-13H2,1-4H3,(H,19,21);4-8,13-14,16H,3,9-11H2,1-2H3;8-9,12H,5-7H2,1-4H3,(H,13,14);1H;1H3;2H,1H3;1H4;1H/p-1/t22-,26?;16-,17+;15-,16+;11-,14?;15-,16+;13-,14+;8-,9+;;;;;/m1111111...../s1
• InChIKey: FCHZQLNYGGHFAH-RNOODBBRSA-M
• XLogP: 22.53
• TPSA: 455.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 29
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2845.01
LogP ≤ 5	22.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-(methylamino)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-ethylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-ethylpyrrolidin-3-yl]carbamate;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;iodomethane;methane;methanol;2,2,2-trifluoroacetaldehyde;iodide?

The IUPAC name of benzyl (4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-(methylamino)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-ethylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-ethylpyrrolidin-3-yl]carbamate;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;iodomethane;methane;methanol;2,2,2-trifluoroacetaldehyde;iodide (CID 165009129) is benzyl (4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-(methylamino)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-ethylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-ethylpyrrolidin-3-yl]carbamate;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;iodomethane;methane;methanol;2,2,2-trifluoroacetaldehyde;iodide.

What is the SMILES notation for benzyl (4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-(methylamino)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-ethylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-ethylpyrrolidin-3-yl]carbamate;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;iodomethane;methane;methanol;2,2,2-trifluoroacetaldehyde;iodide?

The canonical SMILES for benzyl (4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-(methylamino)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-ethylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-ethylpyrrolidin-3-yl]carbamate;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;iodomethane;methane;methanol;2,2,2-trifluoroacetaldehyde;iodide is C.CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1N(C)C(=O)OC(C)(C)C.CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1NC.CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1NC(=O)OC(C)(C)C.CC[C@@H]1CN(Cc2ccccc2)C[C@@H]1NC(=O)OC(C)(C)C.CC[C@@H]1CNC[C@@H]1NC(=O)OC(C)(C)C.CI.CO.O=CC(F)(F)F.[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1CN(C(=O)NCC(F)(F)F)C[C@H]1CC.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CN(C(=O)OCc2ccccc2)C[C@H]1CC.[I-].

What is the InChIKey of benzyl (4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-(methylamino)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-ethylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-ethylpyrrolidin-3-yl]carbamate;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;iodomethane;methane;methanol;2,2,2-trifluoroacetaldehyde;iodide?

The InChIKey is FCHZQLNYGGHFAH-RNOODBBRSA-M. The full InChI is InChI=1S/C29H29N5O4S.C20H30N2O4.C19H28N2O4.C18H21F3N6O.C18H28N2O2.C15H22N2O2.C11H22N2O2.C2HF3O.CH3I.CH4O.CH4.HI/c1-4-22-18-33(29(35)38-20-21-11-7-5-8-12-21)19-26(22)32(3)27-24-15-16-34(28(24)31-17-25(27)30-2)39(36,37)23-13-9-6-10-14-23;1-6-16-12-22(19(24)25-14-15-10-8-7-9-11-15)13-17(16)21(5)18(23)26-20(2,3)4;1-5-15-11-21(12-16(15)20-17(22)25-19(2,3)4)18(23)24-13-14-9-7-6-8-10-14;1-4-11-8-27(17(28)25-10-18(19,20)21)9-14(11)26(3)15-12-5-6-23-16(12)24-7-13(15)22-2;1-5-15-12-20(11-14-9-7-6-8-10-14)13-16(15)19-17(21)22-18(2,3)4;1-3-13-9-17(10-14(13)16-2)15(18)19-11-12-7-5-4-6-8-12;1-5-8-6-12-7-9(8)13-10(14)15-11(2,3)4;3-2(4,5)1-6;2*1-2;;/h5-17,22,26H,4,18-20H2,1,3H3;7-11,16-17H,6,12-14H2,1-5H3;6-10,15-16H,5,11-13H2,1-4H3,(H,20,22);5-7,11,14H,4,8-10H2,1,3H3,(H,23,24)(H,25,28);6-10,15-16H,5,11-13H2,1-4H3,(H,19,21);4-8,13-14,16H,3,9-11H2,1-2H3;8-9,12H,5-7H2,1-4H3,(H,13,14);1H;1H3;2H,1H3;1H4;1H/p-1/t22-,26?;16-,17+;15-,16+;11-,14?;15-,16+;13-,14+;8-,9+;;;;;/m1111111...../s1.

What are the key properties of benzyl (4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-(methylamino)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-ethylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-ethylpyrrolidin-3-yl]carbamate;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;iodomethane;methane;methanol;2,2,2-trifluoroacetaldehyde;iodide?

benzyl (4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-(methylamino)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-ethylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-ethylpyrrolidin-3-yl]carbamate;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;iodomethane;methane;methanol;2,2,2-trifluoroacetaldehyde;iodide has a molecular weight of 2845.01 g/mol, XLogP of 22.53, 29 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-(methylamino)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-ethylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-ethylpyrrolidin-3-yl]carbamate;(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;iodomethane;methane;methanol;2,2,2-trifluoroacetaldehyde;iodide is sourced from PubChem (CID 165009129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).