ethyl 3-benzyl-6-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate

C18H23NO3 — CID 72670945

IUPACethyl 3-benzyl-6-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESCCOC(=O)C12CCC(=O)C(CN(Cc3ccccc3)C1)C2
InChIInChI=1S/C18H23NO3/c1-2-22-17(21)18-9-8-16(20)15(10-18)12-19(13-18)11-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3
InChIKeyXEPUTSHJZHQYNB-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.42
Rot. Bonds4

About ethyl 3-benzyl-6-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate

ethyl 3-benzyl-6-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate (PubChem CID 72670945) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is ethyl 3-benzyl-6-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-6-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
PubChem CID72670945
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nameethyl 3-benzyl-6-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESCCOC(=O)C12CCC(=O)C(CN(Cc3ccccc3)C1)C2
InChIInChI=1S/C18H23NO3/c1-2-22-17(21)18-9-8-16(20)15(10-18)12-19(13-18)11-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3
InChIKeyXEPUTSHJZHQYNB-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-1-Ethyl-4-phenyl-piperidine-3-carboxylic acid cyclohexyl ester
CID 10757736
Ethyl 1-(3-acetylbenzyl)-3-benzyl-3-piperidinecarboxylate
CID 16189132
Ethyl 3-benzoyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate
CID 2898161
Ethyl1-[(3-methylphenyl)methyl]piperidine-3-carboxylate
CID 2838204
Ethyl 1-benzyl-3-methyl-4-oxopiperidine-3-carboxylate
CID 14666544
ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate
CID 134956482
methyl (1S,9R)-7-benzyl-13-oxo-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate
CID 146167032
methyl (1S,6R,7S)-9-benzyl-11-oxo-9-azatricyclo[5.3.3.01,6]tridecane-7-carboxylate
CID 146167316
Ethyl 1-benzyl-4-oxo-3-prop-2-enylpiperidine-3-carboxylate
CID 69085099
Diethyl 1-methyl-4-oxo-2,6-diphenyl-piperidine-3,5-dicarboxylate
CID 413590
2-methylpropyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate
CID 11451511
Ethyl 3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 141310606

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-6-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The IUPAC name of ethyl 3-benzyl-6-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate (CID 72670945) is ethyl 3-benzyl-6-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-6-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The canonical SMILES for ethyl 3-benzyl-6-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate is CCOC(=O)C12CCC(=O)C(CN(Cc3ccccc3)C1)C2.
What is the InChIKey of ethyl 3-benzyl-6-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The InChIKey is XEPUTSHJZHQYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-2-22-17(21)18-9-8-16(20)15(10-18)12-19(13-18)11-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3.
What are the key properties of ethyl 3-benzyl-6-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate?
ethyl 3-benzyl-6-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-6-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate is sourced from PubChem (CID 72670945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).