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

C15H13NO5 — CID 122487342

IUPAC1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate
SMILESC=C1CC(OC(=O)/C=C/C(=O)Oc2ccccc2)C(=O)N1
InChIInChI=1S/C15H13NO5/c1-10-9-12(15(19)16-10)21-14(18)8-7-13(17)20-11-5-3-2-4-6-11/h2-8,12H,1,9H2,(H,16,19)/b8-7+
InChIKeyUVTVMDQGETXXSE-BQYQJAHWSA-N
MW287.27 g/mol
LogP1.09
Rot. Bonds4

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

1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate (PubChem CID 122487342) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate
PubChem CID122487342
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate
SMILESC=C1CC(OC(=O)/C=C/C(=O)Oc2ccccc2)C(=O)N1
InChIInChI=1S/C15H13NO5/c1-10-9-12(15(19)16-10)21-14(18)8-7-13(17)20-11-5-3-2-4-6-11/h2-8,12H,1,9H2,(H,16,19)/b8-7+
InChIKeyUVTVMDQGETXXSE-BQYQJAHWSA-N
XLogP1.09
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2,5-dioxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate
CID 122480500
1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-propan-2-yl (E)-but-2-enedioate
CID 122487333
mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid
CID 67065285
[(3R)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 155713089
bis(4-phenoxypyrrolidin-3-yl) (E)-but-2-enedioate
CID 70454311
phenyl 3-(3-oxo-3-phenoxyprop-1-enoxy)prop-2-enoate
CID 70225991
1-O-benzyl 4-O-(4-methylidene-2-oxocyclopentyl) (E)-but-2-enedioate
CID 159195032
4-O-(1,3-dihydroxypropan-2-yl) 1-O-phenyl (E)-but-2-enedioate
CID 130411711
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
(E,2Z)-2-ethylidene-5-oxo-5-phenoxypent-3-enoic acid
CID 174429213
(2,5-dioxopyrrolidin-3-yl) pent-2-enoate
CID 139903070
4-O-(3-hydroxy-5-methoxyphenyl) 1-O-phenyl (E)-but-2-enedioate
CID 130411741

Frequently Asked Questions

What is the IUPAC name of 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate?
The IUPAC name of 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate (CID 122487342) is 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate?
The canonical SMILES for 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate is C=C1CC(OC(=O)/C=C/C(=O)Oc2ccccc2)C(=O)N1.
What is the InChIKey of 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate?
The InChIKey is UVTVMDQGETXXSE-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H13NO5/c1-10-9-12(15(19)16-10)21-14(18)8-7-13(17)20-11-5-3-2-4-6-11/h2-8,12H,1,9H2,(H,16,19)/b8-7+.
What are the key properties of 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate?
1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate has a molecular weight of 287.27 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate is sourced from PubChem (CID 122487342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).