4-O-ethyl 1-O-methyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate

C11H13NO6 — CID 155166236

IUPAC4-O-ethyl 1-O-methyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate
SMILESCCOC(=O)/C=C(/C(=O)OC)N1C(=O)CCC1=O
InChIInChI=1S/C11H13NO6/c1-3-18-10(15)6-7(11(16)17-2)12-8(13)4-5-9(12)14/h6H,3-5H2,1-2H3/b7-6-
InChIKeySDBFWUBDOQGQNW-SREVYHEPSA-N
MW255.23 g/mol
LogP-0.24
Rot. Bonds4

About 4-O-ethyl 1-O-methyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate

4-O-ethyl 1-O-methyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate (PubChem CID 155166236) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate
PubChem CID155166236
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Name4-O-ethyl 1-O-methyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate
SMILESCCOC(=O)/C=C(/C(=O)OC)N1C(=O)CCC1=O
InChIInChI=1S/C11H13NO6/c1-3-18-10(15)6-7(11(16)17-2)12-8(13)4-5-9(12)14/h6H,3-5H2,1-2H3/b7-6-
InChIKeySDBFWUBDOQGQNW-SREVYHEPSA-N
XLogP-0.24
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate
CID 11402949
4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035
4-O-ethyl 1-O-methyl (E)-2-ethylbut-2-enedioate
CID 15881677
diethyl 2-morpholin-4-ylbut-2-enedioate
CID 54498414
ethyl (2E)-2-(5-oxo-1-propylpyrrolidin-2-ylidene)acetate
CID 13193714
dimethyl (E)-2-[(2-ethoxy-2-oxoethylidene)amino]but-2-enedioate
CID 177437542
ethyl 3-amino-3-(hydroxyamino)prop-2-enoate
CID 170922879
ethyl 2,4-dioxoazetidine-1-carboxylate
CID 59960013
diethyl (Z)-2-[3-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-2,4-dioxopyrimidin-1-yl]but-2-enedioate
CID 21143452
ethyl (Z)-4-iodo-3-methoxybut-2-enoate
CID 5370550
dimethyl 2-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)but-2-enedioate
CID 3066700
ethyl 3-hydroxybut-2-enoate
CID 54692957

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-methyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate?
The IUPAC name of 4-O-ethyl 1-O-methyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate (CID 155166236) is 4-O-ethyl 1-O-methyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate?
The canonical SMILES for 4-O-ethyl 1-O-methyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate is CCOC(=O)/C=C(/C(=O)OC)N1C(=O)CCC1=O.
What is the InChIKey of 4-O-ethyl 1-O-methyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate?
The InChIKey is SDBFWUBDOQGQNW-SREVYHEPSA-N. The full InChI is InChI=1S/C11H13NO6/c1-3-18-10(15)6-7(11(16)17-2)12-8(13)4-5-9(12)14/h6H,3-5H2,1-2H3/b7-6-.
What are the key properties of 4-O-ethyl 1-O-methyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate?
4-O-ethyl 1-O-methyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate has a molecular weight of 255.23 g/mol, XLogP of -0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-methyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate is sourced from PubChem (CID 155166236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).