ethyl 3-benzyl-9-(oxomethylidene)-3-azabicyclo[3.3.1]nonane-1-carboxylate

C19H23NO3 — CID 141310604

IUPACethyl 3-benzyl-9-(oxomethylidene)-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESCCOC(=O)C12CCCC(CN(Cc3ccccc3)C1)C2=C=O
InChIInChI=1S/C19H23NO3/c1-2-23-18(22)19-10-6-9-16(17(19)13-21)12-20(14-19)11-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-12,14H2,1H3
InChIKeyIJHZBMABWLUVKJ-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.61
Rot. Bonds4

About ethyl 3-benzyl-9-(oxomethylidene)-3-azabicyclo[3.3.1]nonane-1-carboxylate

ethyl 3-benzyl-9-(oxomethylidene)-3-azabicyclo[3.3.1]nonane-1-carboxylate (PubChem CID 141310604) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is ethyl 3-benzyl-9-(oxomethylidene)-3-azabicyclo[3.3.1]nonane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-9-(oxomethylidene)-3-azabicyclo[3.3.1]nonane-1-carboxylate
PubChem CID141310604
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Nameethyl 3-benzyl-9-(oxomethylidene)-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESCCOC(=O)C12CCCC(CN(Cc3ccccc3)C1)C2=C=O
InChIInChI=1S/C19H23NO3/c1-2-23-18(22)19-10-6-9-16(17(19)13-21)12-20(14-19)11-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-12,14H2,1H3
InChIKeyIJHZBMABWLUVKJ-UHFFFAOYSA-N
XLogP2.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R,5S)-3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate
CID 98073444
ethyl (1R,5R)-3-ethyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 11075530
ethyl 3-ethyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 85389782
ethyl 7-benzyl-2,7-diazabicyclo[3.3.1]nonane-5-carboxylate
CID 71510995
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ethyl 1-benzyl-4-cyclohexylpiperidine-4-carboxylate
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ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
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ethyl 5-benzyl-5-azaspiro[2.5]octane-8-carboxylate
CID 135289880
ethyl 1-benzyl-3-methyl-4-methylidenepiperidine-3-carboxylate
CID 135019118
ethyl (3aR)-1-benzyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylate
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ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate
CID 54443836
ethyl (1S,3aS,5aR,9bR)-3-benzylspiro[2,3a,4,5,6,7,8,9b-octahydrobenzo[e]indole-1,2'-aziridine]-5a-carboxylate
CID 162367655

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-9-(oxomethylidene)-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The IUPAC name of ethyl 3-benzyl-9-(oxomethylidene)-3-azabicyclo[3.3.1]nonane-1-carboxylate (CID 141310604) is ethyl 3-benzyl-9-(oxomethylidene)-3-azabicyclo[3.3.1]nonane-1-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-9-(oxomethylidene)-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The canonical SMILES for ethyl 3-benzyl-9-(oxomethylidene)-3-azabicyclo[3.3.1]nonane-1-carboxylate is CCOC(=O)C12CCCC(CN(Cc3ccccc3)C1)C2=C=O.
What is the InChIKey of ethyl 3-benzyl-9-(oxomethylidene)-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The InChIKey is IJHZBMABWLUVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-2-23-18(22)19-10-6-9-16(17(19)13-21)12-20(14-19)11-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-12,14H2,1H3.
What are the key properties of ethyl 3-benzyl-9-(oxomethylidene)-3-azabicyclo[3.3.1]nonane-1-carboxylate?
ethyl 3-benzyl-9-(oxomethylidene)-3-azabicyclo[3.3.1]nonane-1-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 2.61, 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-(oxomethylidene)-3-azabicyclo[3.3.1]nonane-1-carboxylate is sourced from PubChem (CID 141310604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).