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

C18H23NO3 — CID 15035841

IUPACethyl 3-benzyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCCOC(=O)C1CC2CN(Cc3ccccc3)CC(C1)C2=O
InChIInChI=1S/C18H23NO3/c1-2-22-18(21)14-8-15-11-19(12-16(9-14)17(15)20)10-13-6-4-3-5-7-13/h3-7,14-16H,2,8-12H2,1H3
InChIKeyGKSXIQZQHJHJGV-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.28
Rot. Bonds4

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

ethyl 3-benzyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 15035841) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is ethyl 3-benzyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID15035841
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nameethyl 3-benzyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCCOC(=O)C1CC2CN(Cc3ccccc3)CC(C1)C2=O
InChIInChI=1S/C18H23NO3/c1-2-22-18(21)14-8-15-11-19(12-16(9-14)17(15)20)10-13-6-4-3-5-7-13/h3-7,14-16H,2,8-12H2,1H3
InChIKeyGKSXIQZQHJHJGV-UHFFFAOYSA-N
XLogP2.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of ethyl 3-benzyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate (CID 15035841) is ethyl 3-benzyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for ethyl 3-benzyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate is CCOC(=O)C1CC2CN(Cc3ccccc3)CC(C1)C2=O.
What is the InChIKey of ethyl 3-benzyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is GKSXIQZQHJHJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-2-22-18(21)14-8-15-11-19(12-16(9-14)17(15)20)10-13-6-4-3-5-7-13/h3-7,14-16H,2,8-12H2,1H3.
What are the key properties of ethyl 3-benzyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate?
ethyl 3-benzyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 15035841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).