1-O-benzyl 4-O-(2,5-dioxopyrrolidin-3-yl) (E)-but-2-enedioate

C15H13NO6 — CID 122480498

IUPAC1-O-benzyl 4-O-(2,5-dioxopyrrolidin-3-yl) (E)-but-2-enedioate
SMILESO=C1CC(OC(=O)/C=C/C(=O)OCc2ccccc2)C(=O)N1
InChIInChI=1S/C15H13NO6/c17-12-8-11(15(20)16-12)22-14(19)7-6-13(18)21-9-10-4-2-1-3-5-10/h1-7,11H,8-9H2,(H,16,17,20)/b7-6+
InChIKeyYZWXWNLBVNZOPB-VOTSOKGWSA-N
MW303.27 g/mol
LogP0.24
Rot. Bonds5

About 1-O-benzyl 4-O-(2,5-dioxopyrrolidin-3-yl) (E)-but-2-enedioate

1-O-benzyl 4-O-(2,5-dioxopyrrolidin-3-yl) (E)-but-2-enedioate (PubChem CID 122480498) has the molecular formula C15H13NO6 and a molecular weight of 303.27 g/mol. Its IUPAC name is 1-O-benzyl 4-O-(2,5-dioxopyrrolidin-3-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-benzyl 4-O-(2,5-dioxopyrrolidin-3-yl) (E)-but-2-enedioate
PubChem CID122480498
Molecular FormulaC15H13NO6
Molecular Weight303.27 g/mol
Exact Mass303.07
IUPAC Name1-O-benzyl 4-O-(2,5-dioxopyrrolidin-3-yl) (E)-but-2-enedioate
SMILESO=C1CC(OC(=O)/C=C/C(=O)OCc2ccccc2)C(=O)N1
InChIInChI=1S/C15H13NO6/c17-12-8-11(15(20)16-12)22-14(19)7-6-13(18)21-9-10-4-2-1-3-5-10/h1-7,11H,8-9H2,(H,16,17,20)/b7-6+
InChIKeyYZWXWNLBVNZOPB-VOTSOKGWSA-N
XLogP0.24
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 50.24
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-(2,5-dioxopyrrolidin-3-yl) (E)-but-2-enedioate?
The IUPAC name of 1-O-benzyl 4-O-(2,5-dioxopyrrolidin-3-yl) (E)-but-2-enedioate (CID 122480498) is 1-O-benzyl 4-O-(2,5-dioxopyrrolidin-3-yl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-benzyl 4-O-(2,5-dioxopyrrolidin-3-yl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-benzyl 4-O-(2,5-dioxopyrrolidin-3-yl) (E)-but-2-enedioate is O=C1CC(OC(=O)/C=C/C(=O)OCc2ccccc2)C(=O)N1.
What is the InChIKey of 1-O-benzyl 4-O-(2,5-dioxopyrrolidin-3-yl) (E)-but-2-enedioate?
The InChIKey is YZWXWNLBVNZOPB-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H13NO6/c17-12-8-11(15(20)16-12)22-14(19)7-6-13(18)21-9-10-4-2-1-3-5-10/h1-7,11H,8-9H2,(H,16,17,20)/b7-6+.
What are the key properties of 1-O-benzyl 4-O-(2,5-dioxopyrrolidin-3-yl) (E)-but-2-enedioate?
1-O-benzyl 4-O-(2,5-dioxopyrrolidin-3-yl) (E)-but-2-enedioate has a molecular weight of 303.27 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-(2,5-dioxopyrrolidin-3-yl) (E)-but-2-enedioate is sourced from PubChem (CID 122480498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).