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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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).