tert-butyl 9-(3-ethoxy-3-oxopropylidene)-3-azaspiro[5.5]undecane-3-carboxylate

C20H33NO4 — CID 118409204

IUPACtert-butyl 9-(3-ethoxy-3-oxopropylidene)-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCCOC(=O)CC=C1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C20H33NO4/c1-5-24-17(22)7-6-16-8-10-20(11-9-16)12-14-21(15-13-20)18(23)25-19(2,3)4/h6H,5,7-15H2,1-4H3
InChIKeyXJMILJFGLSLXDH-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.46
Rot. Bonds3

About tert-butyl 9-(3-ethoxy-3-oxopropylidene)-3-azaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-(3-ethoxy-3-oxopropylidene)-3-azaspiro[5.5]undecane-3-carboxylate (PubChem CID 118409204) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is tert-butyl 9-(3-ethoxy-3-oxopropylidene)-3-azaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(3-ethoxy-3-oxopropylidene)-3-azaspiro[5.5]undecane-3-carboxylate
PubChem CID118409204
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Nametert-butyl 9-(3-ethoxy-3-oxopropylidene)-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCCOC(=O)CC=C1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C20H33NO4/c1-5-24-17(22)7-6-16-8-10-20(11-9-16)12-14-21(15-13-20)18(23)25-19(2,3)4/h6H,5,7-15H2,1-4H3
InChIKeyXJMILJFGLSLXDH-UHFFFAOYSA-N
XLogP4.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 9-(3-ethoxy-3-oxopropylidene)-3-azaspiro[5.5]undecane-3-carboxylate 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 tert-butyl 9-(3-ethoxy-3-oxopropylidene)-3-azaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-(3-ethoxy-3-oxopropylidene)-3-azaspiro[5.5]undecane-3-carboxylate (CID 118409204) is tert-butyl 9-(3-ethoxy-3-oxopropylidene)-3-azaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-(3-ethoxy-3-oxopropylidene)-3-azaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-(3-ethoxy-3-oxopropylidene)-3-azaspiro[5.5]undecane-3-carboxylate is CCOC(=O)CC=C1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 9-(3-ethoxy-3-oxopropylidene)-3-azaspiro[5.5]undecane-3-carboxylate?
The InChIKey is XJMILJFGLSLXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO4/c1-5-24-17(22)7-6-16-8-10-20(11-9-16)12-14-21(15-13-20)18(23)25-19(2,3)4/h6H,5,7-15H2,1-4H3.
What are the key properties of tert-butyl 9-(3-ethoxy-3-oxopropylidene)-3-azaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-(3-ethoxy-3-oxopropylidene)-3-azaspiro[5.5]undecane-3-carboxylate has a molecular weight of 351.49 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(3-ethoxy-3-oxopropylidene)-3-azaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 118409204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).