4-O-[(1-ethyl-2-oxopyrrolidin-3-yl)methyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[[1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]methyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1R)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2-oxocyclopentyl)methyl] (E)-but-2-enedioate

C70H97N3O31 — CID 158467006

IUPAC4-O-[(1-ethyl-2-oxopyrrolidin-3-yl)methyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[[1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]methyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1R)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2-oxocyclopentyl)methyl] (E)-but-2-enedioate
SMILESC.CCN1CCC(COC(=O)/C=C/C(=O)OC)C1=O.COC(=O)/C=C/C(=O)OCC1CCCC1=O.COC(=O)/C=C/C(=O)OCC1CCN(C)C1=O.COC(=O)/C=C/C(=O)OC[C@@H]1CCCC1=O.COC(=O)/C=C/C(=O)OC[C@H]1CCCC1=O.COCCN1CCC(COC(=O)/C=C/C(=O)OC)C1=O
InChIInChI=1S/C13H19NO6.C12H17NO5.C11H15NO5.3C11H14O5.CH4/c1-18-8-7-14-6-5-10(13(14)17)9-20-12(16)4-3-11(15)19-2;1-3-13-7-6-9(12(13)16)8-18-11(15)5-4-10(14)17-2;1-12-6-5-8(11(12)15)7-17-10(14)4-3-9(13)16-2;3*1-15-10(13)5-6-11(14)16-7-8-3-2-4-9(8)12;/h3-4,10H,5-9H2,1-2H3;4-5,9H,3,6-8H2,1-2H3;3-4,8H,5-7H2,1-2H3;3*5-6,8H,2-4,7H2,1H3;1H4/b4-3+;5-4+;4-3+;3*6-5+;/t;;;2*8-;;/m...10../s1
InChIKeyHFWLFFWTTRLWEO-ATOVXURDSA-N
MW1476.54 g/mol
LogP2.14
Rot. Bonds28

About 4-O-[(1-ethyl-2-oxopyrrolidin-3-yl)methyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[[1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]methyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1R)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2-oxocyclopentyl)methyl] (E)-but-2-enedioate

4-O-[(1-ethyl-2-oxopyrrolidin-3-yl)methyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[[1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]methyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1R)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2-oxocyclopentyl)methyl] (E)-but-2-enedioate (PubChem CID 158467006) has the molecular formula C70H97N3O31 and a molecular weight of 1476.54 g/mol. Its IUPAC name is 4-O-[(1-ethyl-2-oxopyrrolidin-3-yl)methyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[[1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]methyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1R)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2-oxocyclopentyl)methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(1-ethyl-2-oxopyrrolidin-3-yl)methyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[[1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]methyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1R)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2-oxocyclopentyl)methyl] (E)-but-2-enedioate
PubChem CID158467006
Molecular FormulaC70H97N3O31
Molecular Weight1476.54 g/mol
Exact Mass1475.61
IUPAC Name4-O-[(1-ethyl-2-oxopyrrolidin-3-yl)methyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[[1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]methyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1R)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2-oxocyclopentyl)methyl] (E)-but-2-enedioate
SMILESC.CCN1CCC(COC(=O)/C=C/C(=O)OC)C1=O.COC(=O)/C=C/C(=O)OCC1CCCC1=O.COC(=O)/C=C/C(=O)OCC1CCN(C)C1=O.COC(=O)/C=C/C(=O)OC[C@@H]1CCCC1=O.COC(=O)/C=C/C(=O)OC[C@H]1CCCC1=O.COCCN1CCC(COC(=O)/C=C/C(=O)OC)C1=O
InChIInChI=1S/C13H19NO6.C12H17NO5.C11H15NO5.3C11H14O5.CH4/c1-18-8-7-14-6-5-10(13(14)17)9-20-12(16)4-3-11(15)19-2;1-3-13-7-6-9(12(13)16)8-18-11(15)5-4-10(14)17-2;1-12-6-5-8(11(12)15)7-17-10(14)4-3-9(13)16-2;3*1-15-10(13)5-6-11(14)16-7-8-3-2-4-9(8)12;/h3-4,10H,5-9H2,1-2H3;4-5,9H,3,6-8H2,1-2H3;3-4,8H,5-7H2,1-2H3;3*5-6,8H,2-4,7H2,1H3;1H4/b4-3+;5-4+;4-3+;3*6-5+;/t;;;2*8-;;/m...10../s1
InChIKeyHFWLFFWTTRLWEO-ATOVXURDSA-N
XLogP2.14
TPSA436.97 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds28
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001476.54
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 4-O-[(1-ethyl-2-oxopyrrolidin-3-yl)methyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[[1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]methyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1R)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2-oxocyclopentyl)methyl] (E)-but-2-enedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[(1-ethyl-2-oxopyrrolidin-3-yl)methyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[[1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]methyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1R)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2-oxocyclopentyl)methyl] (E)-but-2-enedioate?
The IUPAC name of 4-O-[(1-ethyl-2-oxopyrrolidin-3-yl)methyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[[1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]methyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1R)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2-oxocyclopentyl)methyl] (E)-but-2-enedioate (CID 158467006) is 4-O-[(1-ethyl-2-oxopyrrolidin-3-yl)methyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[[1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]methyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1R)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2-oxocyclopentyl)methyl] (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(1-ethyl-2-oxopyrrolidin-3-yl)methyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[[1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]methyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1R)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2-oxocyclopentyl)methyl] (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(1-ethyl-2-oxopyrrolidin-3-yl)methyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[[1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]methyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1R)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2-oxocyclopentyl)methyl] (E)-but-2-enedioate is C.CCN1CCC(COC(=O)/C=C/C(=O)OC)C1=O.COC(=O)/C=C/C(=O)OCC1CCCC1=O.COC(=O)/C=C/C(=O)OCC1CCN(C)C1=O.COC(=O)/C=C/C(=O)OC[C@@H]1CCCC1=O.COC(=O)/C=C/C(=O)OC[C@H]1CCCC1=O.COCCN1CCC(COC(=O)/C=C/C(=O)OC)C1=O.
What is the InChIKey of 4-O-[(1-ethyl-2-oxopyrrolidin-3-yl)methyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[[1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]methyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1R)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2-oxocyclopentyl)methyl] (E)-but-2-enedioate?
The InChIKey is HFWLFFWTTRLWEO-ATOVXURDSA-N. The full InChI is InChI=1S/C13H19NO6.C12H17NO5.C11H15NO5.3C11H14O5.CH4/c1-18-8-7-14-6-5-10(13(14)17)9-20-12(16)4-3-11(15)19-2;1-3-13-7-6-9(12(13)16)8-18-11(15)5-4-10(14)17-2;1-12-6-5-8(11(12)15)7-17-10(14)4-3-9(13)16-2;3*1-15-10(13)5-6-11(14)16-7-8-3-2-4-9(8)12;/h3-4,10H,5-9H2,1-2H3;4-5,9H,3,6-8H2,1-2H3;3-4,8H,5-7H2,1-2H3;3*5-6,8H,2-4,7H2,1H3;1H4/b4-3+;5-4+;4-3+;3*6-5+;/t;;;2*8-;;/m...10../s1.
What are the key properties of 4-O-[(1-ethyl-2-oxopyrrolidin-3-yl)methyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[[1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]methyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1R)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2-oxocyclopentyl)methyl] (E)-but-2-enedioate?
4-O-[(1-ethyl-2-oxopyrrolidin-3-yl)methyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[[1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]methyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1R)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2-oxocyclopentyl)methyl] (E)-but-2-enedioate has a molecular weight of 1476.54 g/mol, XLogP of 2.14, 28 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(1-ethyl-2-oxopyrrolidin-3-yl)methyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[[1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]methyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1R)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2-oxocyclopentyl)methyl] (E)-but-2-enedioate is sourced from PubChem (CID 158467006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).