lithium;benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-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;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;ethyl carbamate;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate;4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid;(3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;2-methylpropan-2-olate;oxolane

C137H167Br2LiN16O32S4 — CID 167671500

About lithium;benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-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;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;ethyl carbamate;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate;4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid;(3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;2-methylpropan-2-olate;oxolane

lithium;benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-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;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;ethyl carbamate;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate;4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid;(3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;2-methylpropan-2-olate;oxolane (PubChem CID 167671500) has the molecular formula C137H167Br2LiN16O32S4 and a molecular weight of 2844.94 g/mol. Its IUPAC name is lithium;benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-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;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;ethyl carbamate;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate;4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid;(3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;2-methylpropan-2-olate;oxolane.

Molecular Properties

• Compound Name: lithium;benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-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;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;ethyl carbamate;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate;4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid;(3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;2-methylpropan-2-olate;oxolane
• PubChem CID: 167671500
• Molecular Formula: C137H167Br2LiN16O32S4
• Molecular Weight: 2844.94 g/mol
• Exact Mass: 2840.93
• IUPAC Name: lithium;benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-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;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;ethyl carbamate;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate;4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid;(3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;2-methylpropan-2-olate;oxolane
• SMILES: C1CCOC1.CC(C)(C)[O-].CCC1=C(C(=O)O)CN(C(=O)OCc2ccccc2)C1.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.CCOC(N)=O.CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)C=S(C)(C)=O.CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)CBr.CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)O.Cc1ccc(S(=O)(=O)n2ccc3nc(Br)cnc32)cc1.[Li+]
• InChI: InChI=1S/C32H35N5O7S.C18H25NO4S.C17H17N3O4S.C16H20BrNO3.C15H19NO4.C15H17NO4.C13H10BrN3O2S.C4H8O.C4H9O.C3H7NO2.Li/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;1-4-15-10-19(11-16(15)17(20)13-24(2,3)22)18(21)23-12-14-8-6-5-7-9-14;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;2*1-2-12-8-16(9-13(12)14(17)18)15(19)20-10-11-6-4-3-5-7-11;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-13(17)15-8-12(14)16-11;1-2-4-5-3-1;1-4(2,3)5;1-2-6-3(4)5;/h6-17,24,26H,4-5,18-21H2,1-3H3;5-9,13,15-16H,4,10-12H2,1-3H3;4-9,11H,3,10H2,1-2H3;3-7,13-14H,2,8-11H2,1H3;3-7,12-13H,2,8-10H2,1H3,(H,17,18);3-7H,2,8-10H2,1H3,(H,17,18);2-8H,1H3;1-4H2;1-3H3;2H2,1H3,(H2,4,5);/q;;;;;;;;-1;;+1/t24-,26+;15-,16+;;13-,14+;12-,13+;;;;;;/m11.11....../s1
• InChIKey: UEHSJEDHMIXANQ-AZFOJWTFSA-N
• XLogP: 17.91
• TPSA: 625.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 39
• Rotatable Bonds: 36
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2844.94
LogP ≤ 5	17.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-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;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;ethyl carbamate;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate;4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid;(3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;2-methylpropan-2-olate;oxolane?

The IUPAC name of lithium;benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-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;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;ethyl carbamate;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate;4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid;(3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;2-methylpropan-2-olate;oxolane (CID 167671500) is lithium;benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-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;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;ethyl carbamate;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate;4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid;(3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;2-methylpropan-2-olate;oxolane.

What is the SMILES notation for lithium;benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-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;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;ethyl carbamate;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate;4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid;(3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;2-methylpropan-2-olate;oxolane?

The canonical SMILES for lithium;benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-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;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;ethyl carbamate;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate;4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid;(3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;2-methylpropan-2-olate;oxolane is C1CCOC1.CC(C)(C)[O-].CCC1=C(C(=O)O)CN(C(=O)OCc2ccccc2)C1.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.CCOC(N)=O.CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)C=S(C)(C)=O.CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)CBr.CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)O.Cc1ccc(S(=O)(=O)n2ccc3nc(Br)cnc32)cc1.[Li+].

What is the InChIKey of lithium;benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-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;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;ethyl carbamate;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate;4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid;(3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;2-methylpropan-2-olate;oxolane?

The InChIKey is UEHSJEDHMIXANQ-AZFOJWTFSA-N. The full InChI is InChI=1S/C32H35N5O7S.C18H25NO4S.C17H17N3O4S.C16H20BrNO3.C15H19NO4.C15H17NO4.C13H10BrN3O2S.C4H8O.C4H9O.C3H7NO2.Li/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;1-4-15-10-19(11-16(15)17(20)13-24(2,3)22)18(21)23-12-14-8-6-5-7-9-14;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;2*1-2-12-8-16(9-13(12)14(17)18)15(19)20-10-11-6-4-3-5-7-11;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-13(17)15-8-12(14)16-11;1-2-4-5-3-1;1-4(2,3)5;1-2-6-3(4)5;/h6-17,24,26H,4-5,18-21H2,1-3H3;5-9,13,15-16H,4,10-12H2,1-3H3;4-9,11H,3,10H2,1-2H3;3-7,13-14H,2,8-11H2,1H3;3-7,12-13H,2,8-10H2,1H3,(H,17,18);3-7H,2,8-10H2,1H3,(H,17,18);2-8H,1H3;1-4H2;1-3H3;2H2,1H3,(H2,4,5);/q;;;;;;;;-1;;+1/t24-,26+;15-,16+;;13-,14+;12-,13+;;;;;;/m11.11....../s1.

What are the key properties of lithium;benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-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;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;ethyl carbamate;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate;4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid;(3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;2-methylpropan-2-olate;oxolane?

lithium;benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-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;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;ethyl carbamate;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate;4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid;(3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;2-methylpropan-2-olate;oxolane has a molecular weight of 2844.94 g/mol, XLogP of 17.91, 36 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-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;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;ethyl carbamate;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate;4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid;(3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;2-methylpropan-2-olate;oxolane is sourced from PubChem (CID 167671500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).