ethyl 3-benzyl-9-methylidene-3-azabicyclo[3.3.1]nonane-1-carboxylate

C19H25NO2 — CID 75300384

IUPACethyl 3-benzyl-9-methylidene-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESC=C1C2CCCC1(C(=O)OCC)CN(Cc1ccccc1)C2
InChIInChI=1S/C19H25NO2/c1-3-22-18(21)19-11-7-10-17(15(19)2)13-20(14-19)12-16-8-5-4-6-9-16/h4-6,8-9,17H,2-3,7,10-14H2,1H3
InChIKeyIHIXGNOEFPUZHW-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.41
Rot. Bonds4

About ethyl 3-benzyl-9-methylidene-3-azabicyclo[3.3.1]nonane-1-carboxylate

ethyl 3-benzyl-9-methylidene-3-azabicyclo[3.3.1]nonane-1-carboxylate (PubChem CID 75300384) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is ethyl 3-benzyl-9-methylidene-3-azabicyclo[3.3.1]nonane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-9-methylidene-3-azabicyclo[3.3.1]nonane-1-carboxylate
PubChem CID75300384
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Nameethyl 3-benzyl-9-methylidene-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESC=C1C2CCCC1(C(=O)OCC)CN(Cc1ccccc1)C2
InChIInChI=1S/C19H25NO2/c1-3-22-18(21)19-11-7-10-17(15(19)2)13-20(14-19)12-16-8-5-4-6-9-16/h4-6,8-9,17H,2-3,7,10-14H2,1H3
InChIKeyIHIXGNOEFPUZHW-UHFFFAOYSA-N
XLogP3.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-9-methylidene-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The IUPAC name of ethyl 3-benzyl-9-methylidene-3-azabicyclo[3.3.1]nonane-1-carboxylate (CID 75300384) is ethyl 3-benzyl-9-methylidene-3-azabicyclo[3.3.1]nonane-1-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-9-methylidene-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The canonical SMILES for ethyl 3-benzyl-9-methylidene-3-azabicyclo[3.3.1]nonane-1-carboxylate is C=C1C2CCCC1(C(=O)OCC)CN(Cc1ccccc1)C2.
What is the InChIKey of ethyl 3-benzyl-9-methylidene-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The InChIKey is IHIXGNOEFPUZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-3-22-18(21)19-11-7-10-17(15(19)2)13-20(14-19)12-16-8-5-4-6-9-16/h4-6,8-9,17H,2-3,7,10-14H2,1H3.
What are the key properties of ethyl 3-benzyl-9-methylidene-3-azabicyclo[3.3.1]nonane-1-carboxylate?
ethyl 3-benzyl-9-methylidene-3-azabicyclo[3.3.1]nonane-1-carboxylate has a molecular weight of 299.41 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-9-methylidene-3-azabicyclo[3.3.1]nonane-1-carboxylate is sourced from PubChem (CID 75300384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).