ethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate

C11H17NO3 — CID 57485782

IUPACethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCCOC(=O)N1CC2CC(=O)CC(C2)C1
InChIInChI=1S/C11H17NO3/c1-2-15-11(14)12-6-8-3-9(7-12)5-10(13)4-8/h8-9H,2-7H2,1H3
InChIKeyMYTVXDNUUKERIX-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.44
Rot. Bonds1

About ethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate

ethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 57485782) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID57485782
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nameethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCCOC(=O)N1CC2CC(=O)CC(C2)C1
InChIInChI=1S/C11H17NO3/c1-2-15-11(14)12-6-8-3-9(7-12)5-10(13)4-8/h8-9H,2-7H2,1H3
InChIKeyMYTVXDNUUKERIX-UHFFFAOYSA-N
XLogP1.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of ethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate (CID 57485782) is ethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for ethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for ethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate is CCOC(=O)N1CC2CC(=O)CC(C2)C1.
What is the InChIKey of ethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is MYTVXDNUUKERIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-2-15-11(14)12-6-8-3-9(7-12)5-10(13)4-8/h8-9H,2-7H2,1H3.
What are the key properties of ethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate?
ethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 57485782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).