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

C16H22N2O7 — CID 122482278

IUPAC4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate
SMILESO=C1CC(OC(=O)/C=C/C(=O)OCCCCN2CCOCC2)C(=O)N1
InChIInChI=1S/C16H22N2O7/c19-13-11-12(16(22)17-13)25-15(21)4-3-14(20)24-8-2-1-5-18-6-9-23-10-7-18/h3-4,12H,1-2,5-11H2,(H,17,19,22)/b4-3+
InChIKeyQLPUQHFNYPYIKH-ONEGZZNKSA-N
MW354.36 g/mol
LogP-0.84
Rot. Bonds8

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

4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate (PubChem CID 122482278) has the molecular formula C16H22N2O7 and a molecular weight of 354.36 g/mol. Its IUPAC name is 4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate
PubChem CID122482278
Molecular FormulaC16H22N2O7
Molecular Weight354.36 g/mol
Exact Mass354.14
IUPAC Name4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate
SMILESO=C1CC(OC(=O)/C=C/C(=O)OCCCCN2CCOCC2)C(=O)N1
InChIInChI=1S/C16H22N2O7/c19-13-11-12(16(22)17-13)25-15(21)4-3-14(20)24-8-2-1-5-18-6-9-23-10-7-18/h3-4,12H,1-2,5-11H2,(H,17,19,22)/b4-3+
InChIKeyQLPUQHFNYPYIKH-ONEGZZNKSA-N
XLogP-0.84
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate (CID 122482278) is 4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate is O=C1CC(OC(=O)/C=C/C(=O)OCCCCN2CCOCC2)C(=O)N1.
What is the InChIKey of 4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate?
The InChIKey is QLPUQHFNYPYIKH-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H22N2O7/c19-13-11-12(16(22)17-13)25-15(21)4-3-14(20)24-8-2-1-5-18-6-9-23-10-7-18/h3-4,12H,1-2,5-11H2,(H,17,19,22)/b4-3+.
What are the key properties of 4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate?
4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate has a molecular weight of 354.36 g/mol, XLogP of -0.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate is sourced from PubChem (CID 122482278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).