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

C14H13NO5 — CID 122482307

IUPAC1-O-(2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC1CCNC1=O)Oc1ccccc1
InChIInChI=1S/C14H13NO5/c16-12(19-10-4-2-1-3-5-10)6-7-13(17)20-11-8-9-15-14(11)18/h1-7,11H,8-9H2,(H,15,18)/b7-6+
InChIKeyQCBCKKNHGCGQGU-VOTSOKGWSA-N
MW275.26 g/mol
LogP0.58
Rot. Bonds4

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

1-O-(2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate (PubChem CID 122482307) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 1-O-(2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate
PubChem CID122482307
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name1-O-(2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC1CCNC1=O)Oc1ccccc1
InChIInChI=1S/C14H13NO5/c16-12(19-10-4-2-1-3-5-10)6-7-13(17)20-11-8-9-15-14(11)18/h1-7,11H,8-9H2,(H,15,18)/b7-6+
InChIKeyQCBCKKNHGCGQGU-VOTSOKGWSA-N
XLogP0.58
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.58
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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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate?
The IUPAC name of 1-O-(2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate (CID 122482307) is 1-O-(2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate?
The canonical SMILES for 1-O-(2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate is O=C(/C=C/C(=O)OC1CCNC1=O)Oc1ccccc1.
What is the InChIKey of 1-O-(2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate?
The InChIKey is QCBCKKNHGCGQGU-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H13NO5/c16-12(19-10-4-2-1-3-5-10)6-7-13(17)20-11-8-9-15-14(11)18/h1-7,11H,8-9H2,(H,15,18)/b7-6+.
What are the key properties of 1-O-(2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate?
1-O-(2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate has a molecular weight of 275.26 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate is sourced from PubChem (CID 122482307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).