ethyl 3-benzyl-3-azabicyclo[3.2.1]octane-8-carboxylate

C17H23NO2 — CID 15639136

IUPACethyl 3-benzyl-3-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)C1C2CCC1CN(Cc1ccccc1)C2
InChIInChI=1S/C17H23NO2/c1-2-20-17(19)16-14-8-9-15(16)12-18(11-14)10-13-6-4-3-5-7-13/h3-7,14-16H,2,8-12H2,1H3
InChIKeyGUWPGALTVHIVQG-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.71
Rot. Bonds4

About ethyl 3-benzyl-3-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-benzyl-3-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 15639136) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is ethyl 3-benzyl-3-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-3-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID15639136
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Nameethyl 3-benzyl-3-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)C1C2CCC1CN(Cc1ccccc1)C2
InChIInChI=1S/C17H23NO2/c1-2-20-17(19)16-14-8-9-15(16)12-18(11-14)10-13-6-4-3-5-7-13/h3-7,14-16H,2,8-12H2,1H3
InChIKeyGUWPGALTVHIVQG-UHFFFAOYSA-N
XLogP2.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-3-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-benzyl-3-azabicyclo[3.2.1]octane-8-carboxylate (CID 15639136) is ethyl 3-benzyl-3-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-3-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-benzyl-3-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)C1C2CCC1CN(Cc1ccccc1)C2.
What is the InChIKey of ethyl 3-benzyl-3-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GUWPGALTVHIVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-2-20-17(19)16-14-8-9-15(16)12-18(11-14)10-13-6-4-3-5-7-13/h3-7,14-16H,2,8-12H2,1H3.
What are the key properties of ethyl 3-benzyl-3-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-benzyl-3-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 273.38 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-3-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 15639136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).