ethyl 2-(3,7,7-trimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate

C15H25NO2 — CID 23565267

IUPACethyl 2-(3,7,7-trimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate
SMILESCCOC(=O)C=C1C2CN(C)CC1CC(C)(C)C2
InChIInChI=1S/C15H25NO2/c1-5-18-14(17)6-13-11-7-15(2,3)8-12(13)10-16(4)9-11/h6,11-12H,5,7-10H2,1-4H3
InChIKeyKVNTYWWSQKUZJV-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.47
Rot. Bonds2

About ethyl 2-(3,7,7-trimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate

ethyl 2-(3,7,7-trimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate (PubChem CID 23565267) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is ethyl 2-(3,7,7-trimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(3,7,7-trimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate
PubChem CID23565267
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Nameethyl 2-(3,7,7-trimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate
SMILESCCOC(=O)C=C1C2CN(C)CC1CC(C)(C)C2
InChIInChI=1S/C15H25NO2/c1-5-18-14(17)6-13-11-7-15(2,3)8-12(13)10-16(4)9-11/h6,11-12H,5,7-10H2,1-4H3
InChIKeyKVNTYWWSQKUZJV-UHFFFAOYSA-N
XLogP2.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(3,7,7-trimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate 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 2-(3,7,7-trimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate?
The IUPAC name of ethyl 2-(3,7,7-trimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate (CID 23565267) is ethyl 2-(3,7,7-trimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate.
What is the SMILES notation for ethyl 2-(3,7,7-trimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate?
The canonical SMILES for ethyl 2-(3,7,7-trimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate is CCOC(=O)C=C1C2CN(C)CC1CC(C)(C)C2.
What is the InChIKey of ethyl 2-(3,7,7-trimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate?
The InChIKey is KVNTYWWSQKUZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-5-18-14(17)6-13-11-7-15(2,3)8-12(13)10-16(4)9-11/h6,11-12H,5,7-10H2,1-4H3.
What are the key properties of ethyl 2-(3,7,7-trimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate?
ethyl 2-(3,7,7-trimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate has a molecular weight of 251.37 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,7,7-trimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate is sourced from PubChem (CID 23565267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).