ethyl 3-benzoyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate

C18H21NO4 — CID 2898161

IUPACethyl 3-benzoyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCCOC(=O)C1CC2CN(C(=O)c3ccccc3)CC(C1)C2=O
InChIInChI=1S/C18H21NO4/c1-2-23-18(22)13-8-14-10-19(11-15(9-13)16(14)20)17(21)12-6-4-3-5-7-12/h3-7,13-15H,2,8-11H2,1H3
InChIKeyNYBHVJOTWLYSNE-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.92
Rot. Bonds3

About ethyl 3-benzoyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate

ethyl 3-benzoyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 2898161) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl 3-benzoyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzoyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID2898161
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Nameethyl 3-benzoyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCCOC(=O)C1CC2CN(C(=O)c3ccccc3)CC(C1)C2=O
InChIInChI=1S/C18H21NO4/c1-2-23-18(22)13-8-14-10-19(11-15(9-13)16(14)20)17(21)12-6-4-3-5-7-12/h3-7,13-15H,2,8-11H2,1H3
InChIKeyNYBHVJOTWLYSNE-UHFFFAOYSA-N
XLogP1.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzoyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of ethyl 3-benzoyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate (CID 2898161) is ethyl 3-benzoyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for ethyl 3-benzoyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for ethyl 3-benzoyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate is CCOC(=O)C1CC2CN(C(=O)c3ccccc3)CC(C1)C2=O.
What is the InChIKey of ethyl 3-benzoyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is NYBHVJOTWLYSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-2-23-18(22)13-8-14-10-19(11-15(9-13)16(14)20)17(21)12-6-4-3-5-7-12/h3-7,13-15H,2,8-11H2,1H3.
What are the key properties of ethyl 3-benzoyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate?
ethyl 3-benzoyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzoyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 2898161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).