1-O-benzyl 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;4-O-tert-butyl 1-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(2-methylpropanoyloxymethyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate

C83H99N7O36 — CID 158392292

About 1-O-benzyl 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;4-O-tert-butyl 1-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(2-methylpropanoyloxymethyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate

1-O-benzyl 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;4-O-tert-butyl 1-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(2-methylpropanoyloxymethyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate (PubChem CID 158392292) has the molecular formula C83H99N7O36 and a molecular weight of 1770.72 g/mol. Its IUPAC name is 1-O-benzyl 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;4-O-tert-butyl 1-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(2-methylpropanoyloxymethyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate.

Molecular Properties

• Compound Name: 1-O-benzyl 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;4-O-tert-butyl 1-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(2-methylpropanoyloxymethyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate
• PubChem CID: 158392292
• Molecular Formula: C83H99N7O36
• Molecular Weight: 1770.72 g/mol
• Exact Mass: 1769.61
• IUPAC Name: 1-O-benzyl 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;4-O-tert-butyl 1-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(2-methylpropanoyloxymethyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate
• SMILES: CC(C)(C)OC(=O)/C=C/C(=O)OC1CCNC1=O.CC(C)C(=O)OCOC(=O)/C=C/C(=O)OC1CCNC1=O.Cc1oc(=O)oc1COC(=O)/C=C/C(=O)OC1CCNC1=O.O=C(/C=C/C(=O)OC1CCNC1=O)OCCCCN1CCOCC1.O=C(/C=C/C(=O)OC1CCNC1=O)OCc1ccccc1.O=C(/C=C/C(=O)OC1CCNC1=O)Oc1ccccc1
• InChI: InChI=1S/C16H24N2O6.C15H15NO5.C14H13NO5.C13H13NO8.C13H17NO7.C12H17NO5/c19-14(3-4-15(20)24-13-5-6-17-16(13)21)23-10-2-1-7-18-8-11-22-12-9-18;17-13(20-10-11-4-2-1-3-5-11)6-7-14(18)21-12-8-9-16-15(12)19;16-12(19-10-4-2-1-3-5-10)6-7-13(17)20-11-8-9-15-14(11)18;1-7-9(22-13(18)20-7)6-19-10(15)2-3-11(16)21-8-4-5-14-12(8)17;1-8(2)13(18)20-7-19-10(15)3-4-11(16)21-9-5-6-14-12(9)17;1-12(2,3)18-10(15)5-4-9(14)17-8-6-7-13-11(8)16/h3-4,13H,1-2,5-12H2,(H,17,21);1-7,12H,8-10H2,(H,16,19);1-7,11H,8-9H2,(H,15,18);2-3,8H,4-6H2,1H3,(H,14,17);3-4,8-9H,5-7H2,1-2H3,(H,14,17);4-5,8H,6-7H2,1-3H3,(H,13,16)/b4-3+;2*7-6+;3-2+;4-3+;5-4+
• InChIKey: GXCNDOUDEMSNLD-YLLXRVSLSA-N
• XLogP: 0.49
• TPSA: 572.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 37
• Rotatable Bonds: 31
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1770.72
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;4-O-tert-butyl 1-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(2-methylpropanoyloxymethyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate?

The IUPAC name of 1-O-benzyl 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;4-O-tert-butyl 1-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(2-methylpropanoyloxymethyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate (CID 158392292) is 1-O-benzyl 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;4-O-tert-butyl 1-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(2-methylpropanoyloxymethyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate.

What is the SMILES notation for 1-O-benzyl 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;4-O-tert-butyl 1-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(2-methylpropanoyloxymethyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate?

The canonical SMILES for 1-O-benzyl 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;4-O-tert-butyl 1-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(2-methylpropanoyloxymethyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate is CC(C)(C)OC(=O)/C=C/C(=O)OC1CCNC1=O.CC(C)C(=O)OCOC(=O)/C=C/C(=O)OC1CCNC1=O.Cc1oc(=O)oc1COC(=O)/C=C/C(=O)OC1CCNC1=O.O=C(/C=C/C(=O)OC1CCNC1=O)OCCCCN1CCOCC1.O=C(/C=C/C(=O)OC1CCNC1=O)OCc1ccccc1.O=C(/C=C/C(=O)OC1CCNC1=O)Oc1ccccc1.

What is the InChIKey of 1-O-benzyl 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;4-O-tert-butyl 1-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(2-methylpropanoyloxymethyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate?

The InChIKey is GXCNDOUDEMSNLD-YLLXRVSLSA-N. The full InChI is InChI=1S/C16H24N2O6.C15H15NO5.C14H13NO5.C13H13NO8.C13H17NO7.C12H17NO5/c19-14(3-4-15(20)24-13-5-6-17-16(13)21)23-10-2-1-7-18-8-11-22-12-9-18;17-13(20-10-11-4-2-1-3-5-11)6-7-14(18)21-12-8-9-16-15(12)19;16-12(19-10-4-2-1-3-5-10)6-7-13(17)20-11-8-9-15-14(11)18;1-7-9(22-13(18)20-7)6-19-10(15)2-3-11(16)21-8-4-5-14-12(8)17;1-8(2)13(18)20-7-19-10(15)3-4-11(16)21-9-5-6-14-12(9)17;1-12(2,3)18-10(15)5-4-9(14)17-8-6-7-13-11(8)16/h3-4,13H,1-2,5-12H2,(H,17,21);1-7,12H,8-10H2,(H,16,19);1-7,11H,8-9H2,(H,15,18);2-3,8H,4-6H2,1H3,(H,14,17);3-4,8-9H,5-7H2,1-2H3,(H,14,17);4-5,8H,6-7H2,1-3H3,(H,13,16)/b4-3+;2*7-6+;3-2+;4-3+;5-4+.

What are the key properties of 1-O-benzyl 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;4-O-tert-butyl 1-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(2-methylpropanoyloxymethyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate?

1-O-benzyl 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;4-O-tert-butyl 1-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(2-methylpropanoyloxymethyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate has a molecular weight of 1770.72 g/mol, XLogP of 0.49, 31 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;4-O-tert-butyl 1-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(2-methylpropanoyloxymethyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate;1-O-(2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate is sourced from PubChem (CID 158392292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).