ethyl 3-benzyl-8-ethyl-2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate

C20H27NO2 — CID 12880278

IUPACethyl 3-benzyl-8-ethyl-2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESCCOC(=O)C1CC2C(CC)=CC1N(C)C2Cc1ccccc1
InChIInChI=1S/C20H27NO2/c1-4-15-12-19-17(20(22)23-5-2)13-16(15)18(21(19)3)11-14-9-7-6-8-10-14/h6-10,12,16-19H,4-5,11,13H2,1-3H3
InChIKeySXEXOEAOTXLXJA-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.45
Rot. Bonds5

About ethyl 3-benzyl-8-ethyl-2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate

ethyl 3-benzyl-8-ethyl-2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate (PubChem CID 12880278) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is ethyl 3-benzyl-8-ethyl-2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-8-ethyl-2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
PubChem CID12880278
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Nameethyl 3-benzyl-8-ethyl-2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESCCOC(=O)C1CC2C(CC)=CC1N(C)C2Cc1ccccc1
InChIInChI=1S/C20H27NO2/c1-4-15-12-19-17(20(22)23-5-2)13-16(15)18(21(19)3)11-14-9-7-6-8-10-14/h6-10,12,16-19H,4-5,11,13H2,1-3H3
InChIKeySXEXOEAOTXLXJA-UHFFFAOYSA-N
XLogP3.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.45
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-8-ethyl-2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The IUPAC name of ethyl 3-benzyl-8-ethyl-2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate (CID 12880278) is ethyl 3-benzyl-8-ethyl-2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-8-ethyl-2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The canonical SMILES for ethyl 3-benzyl-8-ethyl-2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate is CCOC(=O)C1CC2C(CC)=CC1N(C)C2Cc1ccccc1.
What is the InChIKey of ethyl 3-benzyl-8-ethyl-2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The InChIKey is SXEXOEAOTXLXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-4-15-12-19-17(20(22)23-5-2)13-16(15)18(21(19)3)11-14-9-7-6-8-10-14/h6-10,12,16-19H,4-5,11,13H2,1-3H3.
What are the key properties of ethyl 3-benzyl-8-ethyl-2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
ethyl 3-benzyl-8-ethyl-2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate has a molecular weight of 313.44 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-8-ethyl-2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate is sourced from PubChem (CID 12880278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).