ethyl 6-methyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate

C11H17NO3 — CID 156824486

IUPACethyl 6-methyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)C1C(=O)C2CCN1C(C)C2
InChIInChI=1S/C11H17NO3/c1-3-15-11(14)9-10(13)8-4-5-12(9)7(2)6-8/h7-9H,3-6H2,1-2H3
InChIKeyWDFMSPVZEBQOTM-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.60
Rot. Bonds2

About ethyl 6-methyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate

ethyl 6-methyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 156824486) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl 6-methyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID156824486
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nameethyl 6-methyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)C1C(=O)C2CCN1C(C)C2
InChIInChI=1S/C11H17NO3/c1-3-15-11(14)9-10(13)8-4-5-12(9)7(2)6-8/h7-9H,3-6H2,1-2H3
InChIKeyWDFMSPVZEBQOTM-UHFFFAOYSA-N
XLogP0.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.60
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 6-ethyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate
CID 165145338
ethyl (5R)-3-bromo-5-methyl-2-oxocyclopentane-1-carboxylate
CID 11379665
diethyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 15618374
ethyl 2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-3-carboxylate
CID 130432586
ethyl (7S)-3,7-dimethyl-2-oxocycloheptane-1-carboxylate
CID 11789100
ethyl 3-methoxy-6-methyl-2-oxocyclohexane-1-carboxylate
CID 71386109
ethyl (1R,2S,8aS)-1-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-2-carboxylate
CID 25418924
ethyl (1S,4S,8R)-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate
CID 95735382
ethyl 4-ethyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate
CID 165145411
cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 15253094
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl 6-methyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate (CID 156824486) is ethyl 6-methyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl 6-methyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl 6-methyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)C1C(=O)C2CCN1C(C)C2.
What is the InChIKey of ethyl 6-methyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is WDFMSPVZEBQOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-3-15-11(14)9-10(13)8-4-5-12(9)7(2)6-8/h7-9H,3-6H2,1-2H3.
What are the key properties of ethyl 6-methyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate?
ethyl 6-methyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 156824486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).