tert-butyl 7-ethoxy-9-[(4-fluorophenyl)methylidene]-1,2,8-trioxo-4-azaspiro[2.6]nonane-4-carboxylate

C22H24FNO6 — CID 67390804

IUPACtert-butyl 7-ethoxy-9-[(4-fluorophenyl)methylidene]-1,2,8-trioxo-4-azaspiro[2.6]nonane-4-carboxylate
SMILESCCOC1CCN(C(=O)OC(C)(C)C)C2(C(=O)C2=O)C(=Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C22H24FNO6/c1-5-29-16-10-11-24(20(28)30-21(2,3)4)22(18(26)19(22)27)15(17(16)25)12-13-6-8-14(23)9-7-13/h6-9,12,16H,5,10-11H2,1-4H3
InChIKeyLCARHUXXLFTIMB-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.71
Rot. Bonds3

About tert-butyl 7-ethoxy-9-[(4-fluorophenyl)methylidene]-1,2,8-trioxo-4-azaspiro[2.6]nonane-4-carboxylate

tert-butyl 7-ethoxy-9-[(4-fluorophenyl)methylidene]-1,2,8-trioxo-4-azaspiro[2.6]nonane-4-carboxylate (PubChem CID 67390804) has the molecular formula C22H24FNO6 and a molecular weight of 417.43 g/mol. Its IUPAC name is tert-butyl 7-ethoxy-9-[(4-fluorophenyl)methylidene]-1,2,8-trioxo-4-azaspiro[2.6]nonane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-ethoxy-9-[(4-fluorophenyl)methylidene]-1,2,8-trioxo-4-azaspiro[2.6]nonane-4-carboxylate
PubChem CID67390804
Molecular FormulaC22H24FNO6
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Nametert-butyl 7-ethoxy-9-[(4-fluorophenyl)methylidene]-1,2,8-trioxo-4-azaspiro[2.6]nonane-4-carboxylate
SMILESCCOC1CCN(C(=O)OC(C)(C)C)C2(C(=O)C2=O)C(=Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C22H24FNO6/c1-5-29-16-10-11-24(20(28)30-21(2,3)4)22(18(26)19(22)27)15(17(16)25)12-13-6-8-14(23)9-7-13/h6-9,12,16H,5,10-11H2,1-4H3
InChIKeyLCARHUXXLFTIMB-UHFFFAOYSA-N
XLogP2.71
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-ethoxy-9-[(4-fluorophenyl)methylidene]-1,2,8-trioxo-4-azaspiro[2.6]nonane-4-carboxylate?
The IUPAC name of tert-butyl 7-ethoxy-9-[(4-fluorophenyl)methylidene]-1,2,8-trioxo-4-azaspiro[2.6]nonane-4-carboxylate (CID 67390804) is tert-butyl 7-ethoxy-9-[(4-fluorophenyl)methylidene]-1,2,8-trioxo-4-azaspiro[2.6]nonane-4-carboxylate.
What is the SMILES notation for tert-butyl 7-ethoxy-9-[(4-fluorophenyl)methylidene]-1,2,8-trioxo-4-azaspiro[2.6]nonane-4-carboxylate?
The canonical SMILES for tert-butyl 7-ethoxy-9-[(4-fluorophenyl)methylidene]-1,2,8-trioxo-4-azaspiro[2.6]nonane-4-carboxylate is CCOC1CCN(C(=O)OC(C)(C)C)C2(C(=O)C2=O)C(=Cc2ccc(F)cc2)C1=O.
What is the InChIKey of tert-butyl 7-ethoxy-9-[(4-fluorophenyl)methylidene]-1,2,8-trioxo-4-azaspiro[2.6]nonane-4-carboxylate?
The InChIKey is LCARHUXXLFTIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO6/c1-5-29-16-10-11-24(20(28)30-21(2,3)4)22(18(26)19(22)27)15(17(16)25)12-13-6-8-14(23)9-7-13/h6-9,12,16H,5,10-11H2,1-4H3.
What are the key properties of tert-butyl 7-ethoxy-9-[(4-fluorophenyl)methylidene]-1,2,8-trioxo-4-azaspiro[2.6]nonane-4-carboxylate?
tert-butyl 7-ethoxy-9-[(4-fluorophenyl)methylidene]-1,2,8-trioxo-4-azaspiro[2.6]nonane-4-carboxylate has a molecular weight of 417.43 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-ethoxy-9-[(4-fluorophenyl)methylidene]-1,2,8-trioxo-4-azaspiro[2.6]nonane-4-carboxylate is sourced from PubChem (CID 67390804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).