1-O-ethyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] 1-O-[(5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-[(5-oxooxolan-2-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate;(E)-4-oxo-4-[(5-oxopyrrolidin-2-yl)methoxy]but-2-enoic acid

C66H84N4O35 — CID 159647422

IUPAC1-O-ethyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] 1-O-[(5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-[(5-oxooxolan-2-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate;(E)-4-oxo-4-[(5-oxopyrrolidin-2-yl)methoxy]but-2-enoic acid
SMILESCC(C)OC(=O)/C=C/C(=O)OCC1CCC(=O)O1.CCOC(=O)/C=C/C(=O)OCC1CCC(=O)O1.COC(=O)/C=C/C(=O)OCC1CCC(=O)N1C.COC(=O)/C=C/C(=O)OCC1CCC(=O)O1.O=C(O)/C=C/C(=O)OCC1CCC(=O)N1.O=C1CCC(COC(=O)/C=C/C(=O)OCC2COC(=O)N2)N1
InChIInChI=1S/C13H16N2O7.C12H16O6.C11H15NO5.C11H14O6.C10H12O6.C9H11NO5/c16-10-2-1-8(14-10)5-20-11(17)3-4-12(18)21-6-9-7-22-13(19)15-9;1-8(2)17-11(14)6-5-10(13)16-7-9-3-4-12(15)18-9;1-12-8(3-4-9(12)13)7-17-11(15)6-5-10(14)16-2;1-2-15-9(12)5-6-10(13)16-7-8-3-4-11(14)17-8;1-14-8(11)4-5-9(12)15-6-7-2-3-10(13)16-7;11-7-2-1-6(10-7)5-15-9(14)4-3-8(12)13/h3-4,8-9H,1-2,5-7H2,(H,14,16)(H,15,19);5-6,8-9H,3-4,7H2,1-2H3;5-6,8H,3-4,7H2,1-2H3;5-6,8H,2-4,7H2,1H3;4-5,7H,2-3,6H2,1H3;3-4,6H,1-2,5H2,(H,10,11)(H,12,13)/b4-3+;3*6-5+;5-4+;4-3+
InChIKeyMRDBDXRDBUAERN-BJKMDDFASA-N
MW1493.39 g/mol
LogP-0.59
Rot. Bonds28

About 1-O-ethyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] 1-O-[(5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-[(5-oxooxolan-2-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate;(E)-4-oxo-4-[(5-oxopyrrolidin-2-yl)methoxy]but-2-enoic acid

1-O-ethyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] 1-O-[(5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-[(5-oxooxolan-2-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate;(E)-4-oxo-4-[(5-oxopyrrolidin-2-yl)methoxy]but-2-enoic acid (PubChem CID 159647422) has the molecular formula C66H84N4O35 and a molecular weight of 1493.39 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] 1-O-[(5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-[(5-oxooxolan-2-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate;(E)-4-oxo-4-[(5-oxopyrrolidin-2-yl)methoxy]but-2-enoic acid.

Molecular Properties

Compound Name1-O-ethyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] 1-O-[(5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-[(5-oxooxolan-2-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate;(E)-4-oxo-4-[(5-oxopyrrolidin-2-yl)methoxy]but-2-enoic acid
PubChem CID159647422
Molecular FormulaC66H84N4O35
Molecular Weight1493.39 g/mol
Exact Mass1492.49
IUPAC Name1-O-ethyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] 1-O-[(5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-[(5-oxooxolan-2-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate;(E)-4-oxo-4-[(5-oxopyrrolidin-2-yl)methoxy]but-2-enoic acid
SMILESCC(C)OC(=O)/C=C/C(=O)OCC1CCC(=O)O1.CCOC(=O)/C=C/C(=O)OCC1CCC(=O)O1.COC(=O)/C=C/C(=O)OCC1CCC(=O)N1C.COC(=O)/C=C/C(=O)OCC1CCC(=O)O1.O=C(O)/C=C/C(=O)OCC1CCC(=O)N1.O=C1CCC(COC(=O)/C=C/C(=O)OCC2COC(=O)N2)N1
InChIInChI=1S/C13H16N2O7.C12H16O6.C11H15NO5.C11H14O6.C10H12O6.C9H11NO5/c16-10-2-1-8(14-10)5-20-11(17)3-4-12(18)21-6-9-7-22-13(19)15-9;1-8(2)17-11(14)6-5-10(13)16-7-9-3-4-12(15)18-9;1-12-8(3-4-9(12)13)7-17-11(15)6-5-10(14)16-2;1-2-15-9(12)5-6-10(13)16-7-8-3-4-11(14)17-8;1-14-8(11)4-5-9(12)15-6-7-2-3-10(13)16-7;11-7-2-1-6(10-7)5-15-9(14)4-3-8(12)13/h3-4,8-9H,1-2,5-7H2,(H,14,16)(H,15,19);5-6,8-9H,3-4,7H2,1-2H3;5-6,8H,3-4,7H2,1-2H3;5-6,8H,2-4,7H2,1H3;4-5,7H,2-3,6H2,1H3;3-4,6H,1-2,5H2,(H,10,11)(H,12,13)/b4-3+;3*6-5+;5-4+;4-3+
InChIKeyMRDBDXRDBUAERN-BJKMDDFASA-N
XLogP-0.59
TPSA522.34 Ų
H-Bond Donors4
H-Bond Acceptors34
Rotatable Bonds28
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001493.39
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-ethyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] 1-O-[(5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-[(5-oxooxolan-2-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate;(E)-4-oxo-4-[(5-oxopyrrolidin-2-yl)methoxy]but-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] 1-O-[(5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-[(5-oxooxolan-2-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate;(E)-4-oxo-4-[(5-oxopyrrolidin-2-yl)methoxy]but-2-enoic acid?
The IUPAC name of 1-O-ethyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] 1-O-[(5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-[(5-oxooxolan-2-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate;(E)-4-oxo-4-[(5-oxopyrrolidin-2-yl)methoxy]but-2-enoic acid (CID 159647422) is 1-O-ethyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] 1-O-[(5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-[(5-oxooxolan-2-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate;(E)-4-oxo-4-[(5-oxopyrrolidin-2-yl)methoxy]but-2-enoic acid.
What is the SMILES notation for 1-O-ethyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] 1-O-[(5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-[(5-oxooxolan-2-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate;(E)-4-oxo-4-[(5-oxopyrrolidin-2-yl)methoxy]but-2-enoic acid?
The canonical SMILES for 1-O-ethyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] 1-O-[(5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-[(5-oxooxolan-2-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate;(E)-4-oxo-4-[(5-oxopyrrolidin-2-yl)methoxy]but-2-enoic acid is CC(C)OC(=O)/C=C/C(=O)OCC1CCC(=O)O1.CCOC(=O)/C=C/C(=O)OCC1CCC(=O)O1.COC(=O)/C=C/C(=O)OCC1CCC(=O)N1C.COC(=O)/C=C/C(=O)OCC1CCC(=O)O1.O=C(O)/C=C/C(=O)OCC1CCC(=O)N1.O=C1CCC(COC(=O)/C=C/C(=O)OCC2COC(=O)N2)N1.
What is the InChIKey of 1-O-ethyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] 1-O-[(5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-[(5-oxooxolan-2-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate;(E)-4-oxo-4-[(5-oxopyrrolidin-2-yl)methoxy]but-2-enoic acid?
The InChIKey is MRDBDXRDBUAERN-BJKMDDFASA-N. The full InChI is InChI=1S/C13H16N2O7.C12H16O6.C11H15NO5.C11H14O6.C10H12O6.C9H11NO5/c16-10-2-1-8(14-10)5-20-11(17)3-4-12(18)21-6-9-7-22-13(19)15-9;1-8(2)17-11(14)6-5-10(13)16-7-9-3-4-12(15)18-9;1-12-8(3-4-9(12)13)7-17-11(15)6-5-10(14)16-2;1-2-15-9(12)5-6-10(13)16-7-8-3-4-11(14)17-8;1-14-8(11)4-5-9(12)15-6-7-2-3-10(13)16-7;11-7-2-1-6(10-7)5-15-9(14)4-3-8(12)13/h3-4,8-9H,1-2,5-7H2,(H,14,16)(H,15,19);5-6,8-9H,3-4,7H2,1-2H3;5-6,8H,3-4,7H2,1-2H3;5-6,8H,2-4,7H2,1H3;4-5,7H,2-3,6H2,1H3;3-4,6H,1-2,5H2,(H,10,11)(H,12,13)/b4-3+;3*6-5+;5-4+;4-3+.
What are the key properties of 1-O-ethyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] 1-O-[(5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-[(5-oxooxolan-2-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate;(E)-4-oxo-4-[(5-oxopyrrolidin-2-yl)methoxy]but-2-enoic acid?
1-O-ethyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] 1-O-[(5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-[(5-oxooxolan-2-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate;(E)-4-oxo-4-[(5-oxopyrrolidin-2-yl)methoxy]but-2-enoic acid has a molecular weight of 1493.39 g/mol, XLogP of -0.59, 28 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] 1-O-[(5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-[(5-oxooxolan-2-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate;(E)-4-oxo-4-[(5-oxopyrrolidin-2-yl)methoxy]but-2-enoic acid is sourced from PubChem (CID 159647422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).