tert-butyl 2-(2-ethoxy-2-oxoethylidene)-6-methyl-7-azaspiro[3.5]nonane-7-carboxylate

C18H29NO4 — CID 23565393

IUPACtert-butyl 2-(2-ethoxy-2-oxoethylidene)-6-methyl-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCCOC(=O)C=C1CC2(CCN(C(=O)OC(C)(C)C)C(C)C2)C1
InChIInChI=1S/C18H29NO4/c1-6-22-15(20)9-14-11-18(12-14)7-8-19(13(2)10-18)16(21)23-17(3,4)5/h9,13H,6-8,10-12H2,1-5H3/b14-9-
InChIKeyYCKDCTJZHSRGFU-ZROIWOOFSA-N
MW323.43 g/mol
LogP3.68
Rot. Bonds2

About tert-butyl 2-(2-ethoxy-2-oxoethylidene)-6-methyl-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-(2-ethoxy-2-oxoethylidene)-6-methyl-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 23565393) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is tert-butyl 2-(2-ethoxy-2-oxoethylidene)-6-methyl-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-ethoxy-2-oxoethylidene)-6-methyl-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID23565393
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Nametert-butyl 2-(2-ethoxy-2-oxoethylidene)-6-methyl-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCCOC(=O)C=C1CC2(CCN(C(=O)OC(C)(C)C)C(C)C2)C1
InChIInChI=1S/C18H29NO4/c1-6-22-15(20)9-14-11-18(12-14)7-8-19(13(2)10-18)16(21)23-17(3,4)5/h9,13H,6-8,10-12H2,1-5H3/b14-9-
InChIKeyYCKDCTJZHSRGFU-ZROIWOOFSA-N
XLogP3.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-(2-ethoxy-2-oxoethylidene)-6-methyl-7-azaspiro[3.5]nonane-7-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 2-(2-ethoxy-2-oxoethylidene)-6-methyl-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-(2-ethoxy-2-oxoethylidene)-6-methyl-7-azaspiro[3.5]nonane-7-carboxylate (CID 23565393) is tert-butyl 2-(2-ethoxy-2-oxoethylidene)-6-methyl-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-ethoxy-2-oxoethylidene)-6-methyl-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-(2-ethoxy-2-oxoethylidene)-6-methyl-7-azaspiro[3.5]nonane-7-carboxylate is CCOC(=O)C=C1CC2(CCN(C(=O)OC(C)(C)C)C(C)C2)C1.
What is the InChIKey of tert-butyl 2-(2-ethoxy-2-oxoethylidene)-6-methyl-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is YCKDCTJZHSRGFU-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H29NO4/c1-6-22-15(20)9-14-11-18(12-14)7-8-19(13(2)10-18)16(21)23-17(3,4)5/h9,13H,6-8,10-12H2,1-5H3/b14-9-.
What are the key properties of tert-butyl 2-(2-ethoxy-2-oxoethylidene)-6-methyl-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-(2-ethoxy-2-oxoethylidene)-6-methyl-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 323.43 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-ethoxy-2-oxoethylidene)-6-methyl-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 23565393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).