methyl 1,8-dioxo-4-phenyl-2-oxa-3-azaspiro[4.5]dec-3-ene-7-carboxylate

C16H15NO5 — CID 11709224

IUPACmethyl 1,8-dioxo-4-phenyl-2-oxa-3-azaspiro[4.5]dec-3-ene-7-carboxylate
SMILESCOC(=O)C1CC2(CCC1=O)C(=O)ON=C2c1ccccc1
InChIInChI=1S/C16H15NO5/c1-21-14(19)11-9-16(8-7-12(11)18)13(17-22-15(16)20)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
InChIKeyPMJJPMIJICPIRF-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.48
Rot. Bonds2

About methyl 1,8-dioxo-4-phenyl-2-oxa-3-azaspiro[4.5]dec-3-ene-7-carboxylate

methyl 1,8-dioxo-4-phenyl-2-oxa-3-azaspiro[4.5]dec-3-ene-7-carboxylate (PubChem CID 11709224) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is methyl 1,8-dioxo-4-phenyl-2-oxa-3-azaspiro[4.5]dec-3-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl 1,8-dioxo-4-phenyl-2-oxa-3-azaspiro[4.5]dec-3-ene-7-carboxylate
PubChem CID11709224
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Namemethyl 1,8-dioxo-4-phenyl-2-oxa-3-azaspiro[4.5]dec-3-ene-7-carboxylate
SMILESCOC(=O)C1CC2(CCC1=O)C(=O)ON=C2c1ccccc1
InChIInChI=1S/C16H15NO5/c1-21-14(19)11-9-16(8-7-12(11)18)13(17-22-15(16)20)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
InChIKeyPMJJPMIJICPIRF-UHFFFAOYSA-N
XLogP1.48
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1,8-dioxo-4-phenyl-2-oxa-3-azaspiro[4.5]dec-3-ene-7-carboxylate?
The IUPAC name of methyl 1,8-dioxo-4-phenyl-2-oxa-3-azaspiro[4.5]dec-3-ene-7-carboxylate (CID 11709224) is methyl 1,8-dioxo-4-phenyl-2-oxa-3-azaspiro[4.5]dec-3-ene-7-carboxylate.
What is the SMILES notation for methyl 1,8-dioxo-4-phenyl-2-oxa-3-azaspiro[4.5]dec-3-ene-7-carboxylate?
The canonical SMILES for methyl 1,8-dioxo-4-phenyl-2-oxa-3-azaspiro[4.5]dec-3-ene-7-carboxylate is COC(=O)C1CC2(CCC1=O)C(=O)ON=C2c1ccccc1.
What is the InChIKey of methyl 1,8-dioxo-4-phenyl-2-oxa-3-azaspiro[4.5]dec-3-ene-7-carboxylate?
The InChIKey is PMJJPMIJICPIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-21-14(19)11-9-16(8-7-12(11)18)13(17-22-15(16)20)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3.
What are the key properties of methyl 1,8-dioxo-4-phenyl-2-oxa-3-azaspiro[4.5]dec-3-ene-7-carboxylate?
methyl 1,8-dioxo-4-phenyl-2-oxa-3-azaspiro[4.5]dec-3-ene-7-carboxylate has a molecular weight of 301.30 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,8-dioxo-4-phenyl-2-oxa-3-azaspiro[4.5]dec-3-ene-7-carboxylate is sourced from PubChem (CID 11709224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).