ethyl (2Z)-2-[(4-cyano-5-morpholin-4-yl-1,3-oxazol-2-yl)methylidene]-3-oxobutanoate

C15H17N3O5 — CID 34316319

IUPACethyl (2Z)-2-[(4-cyano-5-morpholin-4-yl-1,3-oxazol-2-yl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C\c1nc(C#N)c(N2CCOCC2)o1)C(C)=O
InChIInChI=1S/C15H17N3O5/c1-3-22-15(20)11(10(2)19)8-13-17-12(9-16)14(23-13)18-4-6-21-7-5-18/h8H,3-7H2,1-2H3/b11-8-
InChIKeyVYCALGUFBCXGNC-FLIBITNWSA-N
MW319.32 g/mol
LogP0.92
Rot. Bonds5

About ethyl (2Z)-2-[(4-cyano-5-morpholin-4-yl-1,3-oxazol-2-yl)methylidene]-3-oxobutanoate

ethyl (2Z)-2-[(4-cyano-5-morpholin-4-yl-1,3-oxazol-2-yl)methylidene]-3-oxobutanoate (PubChem CID 34316319) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is ethyl (2Z)-2-[(4-cyano-5-morpholin-4-yl-1,3-oxazol-2-yl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(4-cyano-5-morpholin-4-yl-1,3-oxazol-2-yl)methylidene]-3-oxobutanoate
PubChem CID34316319
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Nameethyl (2Z)-2-[(4-cyano-5-morpholin-4-yl-1,3-oxazol-2-yl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C\c1nc(C#N)c(N2CCOCC2)o1)C(C)=O
InChIInChI=1S/C15H17N3O5/c1-3-22-15(20)11(10(2)19)8-13-17-12(9-16)14(23-13)18-4-6-21-7-5-18/h8H,3-7H2,1-2H3/b11-8-
InChIKeyVYCALGUFBCXGNC-FLIBITNWSA-N
XLogP0.92
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl (2Z)-2-[(4-cyano-5-morpholin-4-yl-1,3-oxazol-2-yl)methylidene]-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(4-cyano-5-morpholin-4-yl-1,3-oxazol-2-yl)methylidene]-3-oxobutanoate?
The IUPAC name of ethyl (2Z)-2-[(4-cyano-5-morpholin-4-yl-1,3-oxazol-2-yl)methylidene]-3-oxobutanoate (CID 34316319) is ethyl (2Z)-2-[(4-cyano-5-morpholin-4-yl-1,3-oxazol-2-yl)methylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl (2Z)-2-[(4-cyano-5-morpholin-4-yl-1,3-oxazol-2-yl)methylidene]-3-oxobutanoate?
The canonical SMILES for ethyl (2Z)-2-[(4-cyano-5-morpholin-4-yl-1,3-oxazol-2-yl)methylidene]-3-oxobutanoate is CCOC(=O)/C(=C\c1nc(C#N)c(N2CCOCC2)o1)C(C)=O.
What is the InChIKey of ethyl (2Z)-2-[(4-cyano-5-morpholin-4-yl-1,3-oxazol-2-yl)methylidene]-3-oxobutanoate?
The InChIKey is VYCALGUFBCXGNC-FLIBITNWSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-3-22-15(20)11(10(2)19)8-13-17-12(9-16)14(23-13)18-4-6-21-7-5-18/h8H,3-7H2,1-2H3/b11-8-.
What are the key properties of ethyl (2Z)-2-[(4-cyano-5-morpholin-4-yl-1,3-oxazol-2-yl)methylidene]-3-oxobutanoate?
ethyl (2Z)-2-[(4-cyano-5-morpholin-4-yl-1,3-oxazol-2-yl)methylidene]-3-oxobutanoate has a molecular weight of 319.32 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(4-cyano-5-morpholin-4-yl-1,3-oxazol-2-yl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 34316319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).