boranuide;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-1,2-dicarboxylate;carbanide;(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;deuteride;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylate

C84H120BCl4N6O24S-3 — CID 160696071

About boranuide;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-1,2-dicarboxylate;carbanide;(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;deuteride;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylate

boranuide;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-1,2-dicarboxylate;carbanide;(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;deuteride;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylate (PubChem CID 160696071) has the molecular formula C84H120BCl4N6O24S-3 and a molecular weight of 1783.60 g/mol. Its IUPAC name is boranuide;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-1,2-dicarboxylate;carbanide;(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;deuteride;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: boranuide;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-1,2-dicarboxylate;carbanide;(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;deuteride;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylate
• PubChem CID: 160696071
• Molecular Formula: C84H120BCl4N6O24S-3
• Molecular Weight: 1783.60 g/mol
• Exact Mass: 1780.70
• IUPAC Name: boranuide;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-1,2-dicarboxylate;carbanide;(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;deuteride;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylate
• SMILES: C.CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)O.COC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1.COC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)[C@@H](CCc1ccccc1)NS(C)(=O)=O.[2H-].[BH4-].[CH3-]
• InChI: InChI=1S/C24H29ClN2O6S.C18H24ClNO5.C17H22ClNO5.C13H16ClNO3.C10H17NO5.CH4.CH3.BH4.H/c1-32-24(29)22-14-20(33-16-18-8-11-19(25)12-9-18)15-27(22)23(28)21(26-34(2,30)31)13-10-17-6-4-3-5-7-17;1-18(2,3)25-17(22)20-10-14(9-15(20)16(21)23-4)24-11-12-5-7-13(19)8-6-12;1-17(2,3)24-16(22)19-9-13(8-14(19)15(20)21)23-10-11-4-6-12(18)7-5-11;1-17-13(16)12-6-11(7-15-12)18-8-9-2-4-10(14)5-3-9;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14;;;;/h3-9,11-12,20-22,26H,10,13-16H2,1-2H3;5-8,14-15H,9-11H2,1-4H3;4-7,13-14H,8-10H2,1-3H3,(H,20,21);2-5,11-12,15H,6-8H2,1H3;6-7,12H,4-5H2,1-3H3,(H,13,14);1H4;1H3;1H4;/q;;;;;;3*-1/t20-,21-,22+;14-,15+;13-,14+;11-,12+;6-,7+;;;;/m11111..../s1/i;;;;;;;;1+1
• InChIKey: RPZZYLBNSLFGLA-GNBBHUHPSA-N
• XLogP: 11.23
• TPSA: 377.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1783.60
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of boranuide;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-1,2-dicarboxylate;carbanide;(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;deuteride;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylate?

The IUPAC name of boranuide;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-1,2-dicarboxylate;carbanide;(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;deuteride;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylate (CID 160696071) is boranuide;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-1,2-dicarboxylate;carbanide;(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;deuteride;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylate.

What is the SMILES notation for boranuide;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-1,2-dicarboxylate;carbanide;(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;deuteride;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylate?

The canonical SMILES for boranuide;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-1,2-dicarboxylate;carbanide;(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;deuteride;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylate is C.CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)O.COC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1.COC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)[C@@H](CCc1ccccc1)NS(C)(=O)=O.[2H-].[BH4-].[CH3-].

What is the InChIKey of boranuide;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-1,2-dicarboxylate;carbanide;(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;deuteride;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylate?

The InChIKey is RPZZYLBNSLFGLA-GNBBHUHPSA-N. The full InChI is InChI=1S/C24H29ClN2O6S.C18H24ClNO5.C17H22ClNO5.C13H16ClNO3.C10H17NO5.CH4.CH3.BH4.H/c1-32-24(29)22-14-20(33-16-18-8-11-19(25)12-9-18)15-27(22)23(28)21(26-34(2,30)31)13-10-17-6-4-3-5-7-17;1-18(2,3)25-17(22)20-10-14(9-15(20)16(21)23-4)24-11-12-5-7-13(19)8-6-12;1-17(2,3)24-16(22)19-9-13(8-14(19)15(20)21)23-10-11-4-6-12(18)7-5-11;1-17-13(16)12-6-11(7-15-12)18-8-9-2-4-10(14)5-3-9;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14;;;;/h3-9,11-12,20-22,26H,10,13-16H2,1-2H3;5-8,14-15H,9-11H2,1-4H3;4-7,13-14H,8-10H2,1-3H3,(H,20,21);2-5,11-12,15H,6-8H2,1H3;6-7,12H,4-5H2,1-3H3,(H,13,14);1H4;1H3;1H4;/q;;;;;;3*-1/t20-,21-,22+;14-,15+;13-,14+;11-,12+;6-,7+;;;;/m11111..../s1/i;;;;;;;;1+1.

What are the key properties of boranuide;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-1,2-dicarboxylate;carbanide;(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;deuteride;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylate?

boranuide;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-1,2-dicarboxylate;carbanide;(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;deuteride;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylate has a molecular weight of 1783.60 g/mol, XLogP of 11.23, 23 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for boranuide;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-1,2-dicarboxylate;carbanide;(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;deuteride;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylate is sourced from PubChem (CID 160696071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).