4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate

C14H13NO8 — CID 122487338

IUPAC4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate
SMILESC=C1CC(OC(=O)/C=C/C(=O)OCc2oc(=O)oc2C)C(=O)N1
InChIInChI=1S/C14H13NO8/c1-7-5-9(13(18)15-7)22-12(17)4-3-11(16)20-6-10-8(2)21-14(19)23-10/h3-4,9H,1,5-6H2,2H3,(H,15,18)/b4-3+
InChIKeyCNHILXFQXXBFKD-ONEGZZNKSA-N
MW323.26 g/mol
LogP0.09
Rot. Bonds5

About 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate

4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate (PubChem CID 122487338) has the molecular formula C14H13NO8 and a molecular weight of 323.26 g/mol. Its IUPAC name is 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate
PubChem CID122487338
Molecular FormulaC14H13NO8
Molecular Weight323.26 g/mol
Exact Mass323.06
IUPAC Name4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate
SMILESC=C1CC(OC(=O)/C=C/C(=O)OCc2oc(=O)oc2C)C(=O)N1
InChIInChI=1S/C14H13NO8/c1-7-5-9(13(18)15-7)22-12(17)4-3-11(16)20-6-10-8(2)21-14(19)23-10/h3-4,9H,1,5-6H2,2H3,(H,15,18)/b4-3+
InChIKeyCNHILXFQXXBFKD-ONEGZZNKSA-N
XLogP0.09
TPSA125.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate?
The IUPAC name of 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate (CID 122487338) is 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate?
The canonical SMILES for 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate is C=C1CC(OC(=O)/C=C/C(=O)OCc2oc(=O)oc2C)C(=O)N1.
What is the InChIKey of 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate?
The InChIKey is CNHILXFQXXBFKD-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H13NO8/c1-7-5-9(13(18)15-7)22-12(17)4-3-11(16)20-6-10-8(2)21-14(19)23-10/h3-4,9H,1,5-6H2,2H3,(H,15,18)/b4-3+.
What are the key properties of 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate?
4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate has a molecular weight of 323.26 g/mol, XLogP of 0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate is sourced from PubChem (CID 122487338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).