ethyl 3-oxo-3-[6-(2-oxopropyl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]propanoate

C14H21NO6 — CID 135009600

IUPACethyl 3-oxo-3-[6-(2-oxopropyl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]propanoate
SMILESCCOC(=O)CC(=O)N1CCC2(OCCO2)C1CC(C)=O
InChIInChI=1S/C14H21NO6/c1-3-19-13(18)9-12(17)15-5-4-14(20-6-7-21-14)11(15)8-10(2)16/h11H,3-9H2,1-2H3
InChIKeyVVHQQMIBVHLVHU-UHFFFAOYSA-N
MW299.32 g/mol
LogP0.26
Rot. Bonds5

About ethyl 3-oxo-3-[6-(2-oxopropyl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]propanoate

ethyl 3-oxo-3-[6-(2-oxopropyl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]propanoate (PubChem CID 135009600) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is ethyl 3-oxo-3-[6-(2-oxopropyl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-[6-(2-oxopropyl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]propanoate
PubChem CID135009600
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Nameethyl 3-oxo-3-[6-(2-oxopropyl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]propanoate
SMILESCCOC(=O)CC(=O)N1CCC2(OCCO2)C1CC(C)=O
InChIInChI=1S/C14H21NO6/c1-3-19-13(18)9-12(17)15-5-4-14(20-6-7-21-14)11(15)8-10(2)16/h11H,3-9H2,1-2H3
InChIKeyVVHQQMIBVHLVHU-UHFFFAOYSA-N
XLogP0.26
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-oxo-3-[6-(2-oxopropyl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]propanoate 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 3-oxo-3-[6-(2-oxopropyl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]propanoate?
The IUPAC name of ethyl 3-oxo-3-[6-(2-oxopropyl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]propanoate (CID 135009600) is ethyl 3-oxo-3-[6-(2-oxopropyl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]propanoate.
What is the SMILES notation for ethyl 3-oxo-3-[6-(2-oxopropyl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]propanoate?
The canonical SMILES for ethyl 3-oxo-3-[6-(2-oxopropyl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]propanoate is CCOC(=O)CC(=O)N1CCC2(OCCO2)C1CC(C)=O.
What is the InChIKey of ethyl 3-oxo-3-[6-(2-oxopropyl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]propanoate?
The InChIKey is VVHQQMIBVHLVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6/c1-3-19-13(18)9-12(17)15-5-4-14(20-6-7-21-14)11(15)8-10(2)16/h11H,3-9H2,1-2H3.
What are the key properties of ethyl 3-oxo-3-[6-(2-oxopropyl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]propanoate?
ethyl 3-oxo-3-[6-(2-oxopropyl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]propanoate has a molecular weight of 299.32 g/mol, XLogP of 0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-[6-(2-oxopropyl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]propanoate is sourced from PubChem (CID 135009600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).