benzyl 3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate

C16H19NO3 — CID 15286523

IUPACbenzyl 3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO3/c18-15-9-13-7-4-8-14(10-15)17(13)16(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2
InChIKeyPECCPMURUGQWAT-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.91
Rot. Bonds2

About benzyl 3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 15286523) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is benzyl 3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID15286523
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namebenzyl 3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO3/c18-15-9-13-7-4-8-14(10-15)17(13)16(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2
InChIKeyPECCPMURUGQWAT-UHFFFAOYSA-N
XLogP2.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl 3-oxo-9-azabicyclo[3.3.1]nonane-9-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 benzyl 3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 15286523) is benzyl 3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C1CC2CCCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is PECCPMURUGQWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c18-15-9-13-7-4-8-14(10-15)17(13)16(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2.
What are the key properties of benzyl 3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 15286523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).