ethyl (5Z)-5-benzylidene-4,7-dioxo-1-oxa-6-azaspiro[2.4]heptane-2-carboxylate

C15H13NO5 — CID 102007374

IUPACethyl (5Z)-5-benzylidene-4,7-dioxo-1-oxa-6-azaspiro[2.4]heptane-2-carboxylate
SMILESCCOC(=O)C1OC12C(=O)N/C(=C\c1ccccc1)C2=O
InChIInChI=1S/C15H13NO5/c1-2-20-13(18)12-15(21-12)11(17)10(16-14(15)19)8-9-6-4-3-5-7-9/h3-8,12H,2H2,1H3,(H,16,19)/b10-8-
InChIKeyMQYYLCRNJJEKTK-NTMALXAHSA-N
MW287.27 g/mol
LogP0.43
Rot. Bonds3

About ethyl (5Z)-5-benzylidene-4,7-dioxo-1-oxa-6-azaspiro[2.4]heptane-2-carboxylate

ethyl (5Z)-5-benzylidene-4,7-dioxo-1-oxa-6-azaspiro[2.4]heptane-2-carboxylate (PubChem CID 102007374) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is ethyl (5Z)-5-benzylidene-4,7-dioxo-1-oxa-6-azaspiro[2.4]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-benzylidene-4,7-dioxo-1-oxa-6-azaspiro[2.4]heptane-2-carboxylate
PubChem CID102007374
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Nameethyl (5Z)-5-benzylidene-4,7-dioxo-1-oxa-6-azaspiro[2.4]heptane-2-carboxylate
SMILESCCOC(=O)C1OC12C(=O)N/C(=C\c1ccccc1)C2=O
InChIInChI=1S/C15H13NO5/c1-2-20-13(18)12-15(21-12)11(17)10(16-14(15)19)8-9-6-4-3-5-7-9/h3-8,12H,2H2,1H3,(H,16,19)/b10-8-
InChIKeyMQYYLCRNJJEKTK-NTMALXAHSA-N
XLogP0.43
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-benzylidene-4,7-dioxo-1-oxa-6-azaspiro[2.4]heptane-2-carboxylate?
The IUPAC name of ethyl (5Z)-5-benzylidene-4,7-dioxo-1-oxa-6-azaspiro[2.4]heptane-2-carboxylate (CID 102007374) is ethyl (5Z)-5-benzylidene-4,7-dioxo-1-oxa-6-azaspiro[2.4]heptane-2-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-benzylidene-4,7-dioxo-1-oxa-6-azaspiro[2.4]heptane-2-carboxylate?
The canonical SMILES for ethyl (5Z)-5-benzylidene-4,7-dioxo-1-oxa-6-azaspiro[2.4]heptane-2-carboxylate is CCOC(=O)C1OC12C(=O)N/C(=C\c1ccccc1)C2=O.
What is the InChIKey of ethyl (5Z)-5-benzylidene-4,7-dioxo-1-oxa-6-azaspiro[2.4]heptane-2-carboxylate?
The InChIKey is MQYYLCRNJJEKTK-NTMALXAHSA-N. The full InChI is InChI=1S/C15H13NO5/c1-2-20-13(18)12-15(21-12)11(17)10(16-14(15)19)8-9-6-4-3-5-7-9/h3-8,12H,2H2,1H3,(H,16,19)/b10-8-.
What are the key properties of ethyl (5Z)-5-benzylidene-4,7-dioxo-1-oxa-6-azaspiro[2.4]heptane-2-carboxylate?
ethyl (5Z)-5-benzylidene-4,7-dioxo-1-oxa-6-azaspiro[2.4]heptane-2-carboxylate has a molecular weight of 287.27 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-benzylidene-4,7-dioxo-1-oxa-6-azaspiro[2.4]heptane-2-carboxylate is sourced from PubChem (CID 102007374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).