benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;2-bromo-5H-pyrrolo[2,3-b]pyrazine;ethanol;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;methane;2,2,2-trifluoroethanamine

C131H164Br3F3N26O19S3 — CID 162052684

About benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;2-bromo-5H-pyrrolo[2,3-b]pyrazine;ethanol;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;methane;2,2,2-trifluoroethanamine

benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;2-bromo-5H-pyrrolo[2,3-b]pyrazine;ethanol;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;methane;2,2,2-trifluoroethanamine (PubChem CID 162052684) has the molecular formula C131H164Br3F3N26O19S3 and a molecular weight of 2799.82 g/mol. Its IUPAC name is benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;2-bromo-5H-pyrrolo[2,3-b]pyrazine;ethanol;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;methane;2,2,2-trifluoroethanamine.

Molecular Properties

• Compound Name: benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;2-bromo-5H-pyrrolo[2,3-b]pyrazine;ethanol;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;methane;2,2,2-trifluoroethanamine
• PubChem CID: 162052684
• Molecular Formula: C131H164Br3F3N26O19S3
• Molecular Weight: 2799.82 g/mol
• Exact Mass: 2794.93
• IUPAC Name: benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;2-bromo-5H-pyrrolo[2,3-b]pyrazine;ethanol;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;methane;2,2,2-trifluoroethanamine
• SMILES: Brc1cnc2[nH]ccc2n1.C.C.C.C.C.C.C.CCO.CCOC(=O)Cc1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1.CCOC(=O)N(CC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1CC)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1.CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)CBr.CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1c1cnc2cnc3[nH]ccc3n12.CC[C@@H]1CNC[C@@H]1c1cnc2cnc3[nH]ccc3n12.Cc1ccc(S(=O)(=O)n2ccc3nc(Br)cnc32)cc1.NCC(F)(F)F
• InChI: InChI=1S/C32H35N5O7S.C22H23N5O2.C17H17N3O4S.C16H20BrNO3.C14H17N5.C13H10BrN3O2S.C6H4BrN3.C2H4F3N.C2H6O.7CH4/c1-4-24-18-35(31(39)44-21-23-9-7-6-8-10-23)19-26(24)28(38)20-36(32(40)43-5-2)29-17-33-30-27(34-29)15-16-37(30)45(41,42)25-13-11-22(3)12-14-25;1-2-16-12-26(22(28)29-14-15-6-4-3-5-7-15)13-17(16)19-10-24-20-11-25-21-18(27(19)20)8-9-23-21;1-3-24-16(21)10-13-11-18-17-15(19-13)8-9-20(17)25(22,23)14-6-4-12(2)5-7-14;1-2-13-9-18(10-14(13)15(19)8-17)16(20)21-11-12-6-4-3-5-7-12;1-2-9-5-15-6-10(9)12-7-17-13-8-18-14-11(19(12)13)3-4-16-14;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-13(17)15-8-12(14)16-11;7-5-3-9-6-4(10-5)1-2-8-6;3-2(4,5)1-6;1-2-3;;;;;;;/h6-17,24,26H,4-5,18-21H2,1-3H3;3-11,16-17,23H,2,12-14H2,1H3;4-9,11H,3,10H2,1-2H3;3-7,13-14H,2,8-11H2,1H3;3-4,7-10,15-16H,2,5-6H2,1H3;2-8H,1H3;1-3H,(H,8,9);1,6H2;3H,2H2,1H3;7*1H4/t24-,26+;16-,17+;;13-,14+;9-,10+;;;;;;;;;;;/m11.11.........../s1
• InChIKey: YYTGSYKTNLXUCU-XBIUIABISA-N
• XLogP: 25.45
• TPSA: 564.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 38
• Rotatable Bonds: 28
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2799.82
LogP ≤ 5	25.45
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': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;2-bromo-5H-pyrrolo[2,3-b]pyrazine;ethanol;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;methane;2,2,2-trifluoroethanamine?

The IUPAC name of benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;2-bromo-5H-pyrrolo[2,3-b]pyrazine;ethanol;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;methane;2,2,2-trifluoroethanamine (CID 162052684) is benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;2-bromo-5H-pyrrolo[2,3-b]pyrazine;ethanol;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;methane;2,2,2-trifluoroethanamine.

What is the SMILES notation for benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;2-bromo-5H-pyrrolo[2,3-b]pyrazine;ethanol;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;methane;2,2,2-trifluoroethanamine?

The canonical SMILES for benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;2-bromo-5H-pyrrolo[2,3-b]pyrazine;ethanol;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;methane;2,2,2-trifluoroethanamine is Brc1cnc2[nH]ccc2n1.C.C.C.C.C.C.C.CCO.CCOC(=O)Cc1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1.CCOC(=O)N(CC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1CC)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1.CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)CBr.CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1c1cnc2cnc3[nH]ccc3n12.CC[C@@H]1CNC[C@@H]1c1cnc2cnc3[nH]ccc3n12.Cc1ccc(S(=O)(=O)n2ccc3nc(Br)cnc32)cc1.NCC(F)(F)F.

What is the InChIKey of benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;2-bromo-5H-pyrrolo[2,3-b]pyrazine;ethanol;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;methane;2,2,2-trifluoroethanamine?

The InChIKey is YYTGSYKTNLXUCU-XBIUIABISA-N. The full InChI is InChI=1S/C32H35N5O7S.C22H23N5O2.C17H17N3O4S.C16H20BrNO3.C14H17N5.C13H10BrN3O2S.C6H4BrN3.C2H4F3N.C2H6O.7CH4/c1-4-24-18-35(31(39)44-21-23-9-7-6-8-10-23)19-26(24)28(38)20-36(32(40)43-5-2)29-17-33-30-27(34-29)15-16-37(30)45(41,42)25-13-11-22(3)12-14-25;1-2-16-12-26(22(28)29-14-15-6-4-3-5-7-15)13-17(16)19-10-24-20-11-25-21-18(27(19)20)8-9-23-21;1-3-24-16(21)10-13-11-18-17-15(19-13)8-9-20(17)25(22,23)14-6-4-12(2)5-7-14;1-2-13-9-18(10-14(13)15(19)8-17)16(20)21-11-12-6-4-3-5-7-12;1-2-9-5-15-6-10(9)12-7-17-13-8-18-14-11(19(12)13)3-4-16-14;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-13(17)15-8-12(14)16-11;7-5-3-9-6-4(10-5)1-2-8-6;3-2(4,5)1-6;1-2-3;;;;;;;/h6-17,24,26H,4-5,18-21H2,1-3H3;3-11,16-17,23H,2,12-14H2,1H3;4-9,11H,3,10H2,1-2H3;3-7,13-14H,2,8-11H2,1H3;3-4,7-10,15-16H,2,5-6H2,1H3;2-8H,1H3;1-3H,(H,8,9);1,6H2;3H,2H2,1H3;7*1H4/t24-,26+;16-,17+;;13-,14+;9-,10+;;;;;;;;;;;/m11.11.........../s1.

What are the key properties of benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;2-bromo-5H-pyrrolo[2,3-b]pyrazine;ethanol;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;methane;2,2,2-trifluoroethanamine?

benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;2-bromo-5H-pyrrolo[2,3-b]pyrazine;ethanol;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;methane;2,2,2-trifluoroethanamine has a molecular weight of 2799.82 g/mol, XLogP of 25.45, 28 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;2-bromo-5H-pyrrolo[2,3-b]pyrazine;ethanol;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;methane;2,2,2-trifluoroethanamine is sourced from PubChem (CID 162052684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).