4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate

C17H24N2O6 — CID 122487346

IUPAC4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate
SMILESC=C1CC(OC(=O)/C=C/C(=O)OCCCCN2CCOCC2)C(=O)N1
InChIInChI=1S/C17H24N2O6/c1-13-12-14(17(22)18-13)25-16(21)5-4-15(20)24-9-3-2-6-19-7-10-23-11-8-19/h4-5,14H,1-3,6-12H2,(H,18,22)/b5-4+
InChIKeyVYHZCRDCNDOOTQ-SNAWJCMRSA-N
MW352.39 g/mol
LogP0.14
Rot. Bonds8

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

4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate (PubChem CID 122487346) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate
PubChem CID122487346
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Name4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate
SMILESC=C1CC(OC(=O)/C=C/C(=O)OCCCCN2CCOCC2)C(=O)N1
InChIInChI=1S/C17H24N2O6/c1-13-12-14(17(22)18-13)25-16(21)5-4-15(20)24-9-3-2-6-19-7-10-23-11-8-19/h4-5,14H,1-3,6-12H2,(H,18,22)/b5-4+
InChIKeyVYHZCRDCNDOOTQ-SNAWJCMRSA-N
XLogP0.14
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate
CID 122482172
4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate
CID 122482278
1-O-methyl 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate
CID 122487326
1-O-methyl 4-O-[(3R)-5-methylidene-2-oxopyrrolidin-3-yl] (E)-but-2-enedioate
CID 122487332
1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-propan-2-yl (E)-but-2-enedioate
CID 122487333
1-O-methyl 4-O-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl] (E)-but-2-enedioate
CID 122487337
1-O-ethyl 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate
CID 122487339

Frequently Asked Questions

What is the IUPAC name of 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate (CID 122487346) is 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate is C=C1CC(OC(=O)/C=C/C(=O)OCCCCN2CCOCC2)C(=O)N1.
What is the InChIKey of 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate?
The InChIKey is VYHZCRDCNDOOTQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-13-12-14(17(22)18-13)25-16(21)5-4-15(20)24-9-3-2-6-19-7-10-23-11-8-19/h4-5,14H,1-3,6-12H2,(H,18,22)/b5-4+.
What are the key properties of 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate?
4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate has a molecular weight of 352.39 g/mol, XLogP of 0.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate is sourced from PubChem (CID 122487346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).