ethyl 9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate;hydrochloride

C11H18ClNO3 — CID 155820043

IUPACethyl 9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate;hydrochloride
SMILESCCOC(=O)C1CC2CNCC(C1)C2=O.Cl
InChIInChI=1S/C11H17NO3.ClH/c1-2-15-11(14)7-3-8-5-12-6-9(4-7)10(8)13;/h7-9,12H,2-6H2,1H3;1H
InChIKeyIIHGGQOCFDWRHL-UHFFFAOYSA-N
MW247.72 g/mol
LogP0.79
Rot. Bonds2

About ethyl 9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate;hydrochloride

ethyl 9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate;hydrochloride (PubChem CID 155820043) has the molecular formula C11H18ClNO3 and a molecular weight of 247.72 g/mol. Its IUPAC name is ethyl 9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate;hydrochloride
PubChem CID155820043
Molecular FormulaC11H18ClNO3
Molecular Weight247.72 g/mol
Exact Mass247.10
IUPAC Nameethyl 9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate;hydrochloride
SMILESCCOC(=O)C1CC2CNCC(C1)C2=O.Cl
InChIInChI=1S/C11H17NO3.ClH/c1-2-15-11(14)7-3-8-5-12-6-9(4-7)10(8)13;/h7-9,12H,2-6H2,1H3;1H
InChIKeyIIHGGQOCFDWRHL-UHFFFAOYSA-N
XLogP0.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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diethyl 5-aminocyclohexane-1,3-dicarboxylate
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(1S,5S)-3-azabicyclo[3.1.1]heptan-6-one
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Frequently Asked Questions

What is the IUPAC name of ethyl 9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate;hydrochloride?
The IUPAC name of ethyl 9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate;hydrochloride (CID 155820043) is ethyl 9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate;hydrochloride?
The canonical SMILES for ethyl 9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate;hydrochloride is CCOC(=O)C1CC2CNCC(C1)C2=O.Cl.
What is the InChIKey of ethyl 9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate;hydrochloride?
The InChIKey is IIHGGQOCFDWRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3.ClH/c1-2-15-11(14)7-3-8-5-12-6-9(4-7)10(8)13;/h7-9,12H,2-6H2,1H3;1H.
What are the key properties of ethyl 9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate;hydrochloride?
ethyl 9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate;hydrochloride has a molecular weight of 247.72 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate;hydrochloride is sourced from PubChem (CID 155820043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).