ethyl 3-ethyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate

C13H21NO3 — CID 85389782

IUPACethyl 3-ethyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESCCOC(=O)C12CCCC(CN(CC)C1)C2=O
InChIInChI=1S/C13H21NO3/c1-3-14-8-10-6-5-7-13(9-14,11(10)15)12(16)17-4-2/h10H,3-9H2,1-2H3
InChIKeyDUPDLCRFZOSBOD-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.24
Rot. Bonds3

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

ethyl 3-ethyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate (PubChem CID 85389782) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is ethyl 3-ethyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
PubChem CID85389782
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nameethyl 3-ethyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESCCOC(=O)C12CCCC(CN(CC)C1)C2=O
InChIInChI=1S/C13H21NO3/c1-3-14-8-10-6-5-7-13(9-14,11(10)15)12(16)17-4-2/h10H,3-9H2,1-2H3
InChIKeyDUPDLCRFZOSBOD-UHFFFAOYSA-N
XLogP1.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R,5R)-3-ethyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 11075530
ethyl (1R,5S)-3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate
CID 98073444
ethyl 3-benzyl-9-(oxomethylidene)-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 141310604
ethyl (1S,5S)-3-ethyl-9-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 135037206
diethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate
CID 2825180
ethyl (1S,4Z,7R)-10-oxobicyclo[5.2.1]dec-4-ene-1-carboxylate
CID 10585120
ethyl (1R,11R,12S)-12-iodo-15-oxobicyclo[9.3.1]pentadecane-1-carboxylate
CID 139066613
ethyl 1-(cyclopropylmethyl)-3-(4-hydroxyphenyl)piperidine-3-carboxylate
CID 12687008
ethyl (1S,5S)-4,4-dimethyl-9-oxobicyclo[3.3.1]non-2-ene-1-carboxylate
CID 10609849
1-ethoxycarbonyl-3-methyl-2-oxocyclohexane-1-carboxylic acid
CID 150061710
ethyl 1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate
CID 79472710
ethyl 1-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carboxylate
CID 79471951

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The IUPAC name of ethyl 3-ethyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate (CID 85389782) is ethyl 3-ethyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The canonical SMILES for ethyl 3-ethyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate is CCOC(=O)C12CCCC(CN(CC)C1)C2=O.
What is the InChIKey of ethyl 3-ethyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The InChIKey is DUPDLCRFZOSBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-14-8-10-6-5-7-13(9-14,11(10)15)12(16)17-4-2/h10H,3-9H2,1-2H3.
What are the key properties of ethyl 3-ethyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate?
ethyl 3-ethyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate is sourced from PubChem (CID 85389782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).