4-O-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate

C11H13NO6 — CID 73330464

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IUPAC4-O-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCN1C(=O)CCC1=O
InChIInChI=1S/C11H13NO6/c1-17-10(15)4-5-11(16)18-7-6-12-8(13)2-3-9(12)14/h4-5H,2-3,6-7H2,1H3/b5-4+
InChIKeyYIMYDTCOUQIDMT-SNAWJCMRSA-N
MW255.23 g/mol
LogP-0.59
Rot. Bonds5

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

4-O-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 73330464) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is 4-O-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID73330464
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Name4-O-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCN1C(=O)CCC1=O
InChIInChI=1S/C11H13NO6/c1-17-10(15)4-5-11(16)18-7-6-12-8(13)2-3-9(12)14/h4-5H,2-3,6-7H2,1H3/b5-4+
InChIKeyYIMYDTCOUQIDMT-SNAWJCMRSA-N
XLogP-0.59
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-0.59
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

2-(2-Oxopyrrolidin-1-yl)ethyl Acrylate
CID 10986943
Ethyl 4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)but-2-enoate
CID 71342407
(E)-4-(2-(2,5-Dioxopyrrolidin-1-yl)ethoxy)-4-oxobut-2-enoic acid
CID 129283834
3-[(E)-3-(Ethoxycarbonyl)propenoyl]-2-oxazolidinone
CID 10899953
3-[(E)-3-(methoxycarbonyl)propenoyl]-oxazolidin-2-one
CID 11769493
1-[2-(2,5-Dioxo-1-pyrrolidinyl)ethyl] (2Z)-2-butenedioate
CID 129283851
Bis(2-(2,5-dioxopyrrolidin-1-yl)ethyl) fumarate
CID 129283878
1-(2-(2,5-Dioxopyrrolidin-1-yl)ethyl) 4-methyl but-2-enedioate
CID 129317826
ethyl (E)-4-oxo-4-(2-oxopyrrolidin-1-yl)but-2-enoate
CID 101480461
Propan-2-yl 4-oxo-4-(2-oxopyrrolidin-1-yl)but-2-enoate
CID 123840950
(e)-Isopropyl 4-oxo-4-(2-oxopyrrolidin-1-yl)-2-butenoate
CID 129826845
methyl (Z)-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)but-2-enoate
CID 134973148

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate (CID 73330464) is 4-O-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCCN1C(=O)CCC1=O.
What is the InChIKey of 4-O-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is YIMYDTCOUQIDMT-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H13NO6/c1-17-10(15)4-5-11(16)18-7-6-12-8(13)2-3-9(12)14/h4-5H,2-3,6-7H2,1H3/b5-4+.
What are the key properties of 4-O-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 255.23 g/mol, XLogP of -0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 73330464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).