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

C12H19NO3 — CID 165145338

IUPACethyl 6-ethyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)C1C(=O)C2CCN1C(CC)C2
InChIInChI=1S/C12H19NO3/c1-3-9-7-8-5-6-13(9)10(11(8)14)12(15)16-4-2/h8-10H,3-7H2,1-2H3
InChIKeyKMIJKFKWHQTLDJ-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.99
Rot. Bonds3

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

ethyl 6-ethyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 165145338) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl 6-ethyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID165145338
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nameethyl 6-ethyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)C1C(=O)C2CCN1C(CC)C2
InChIInChI=1S/C12H19NO3/c1-3-9-7-8-5-6-13(9)10(11(8)14)12(15)16-4-2/h8-10H,3-7H2,1-2H3
InChIKeyKMIJKFKWHQTLDJ-UHFFFAOYSA-N
XLogP0.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.99
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-methyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate
CID 156824486
diethyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 15618374
ethyl 2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-3-carboxylate
CID 130432586
ethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate
CID 73030532
ethyl (5R)-3-bromo-5-methyl-2-oxocyclopentane-1-carboxylate
CID 11379665
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-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
ethyl (2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octane-2-carboxylate
CID 124506757
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl 3-(methoxymethoxy)-2-oxocyclopentane-1-carboxylate
CID 15306207

Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl 6-ethyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate (CID 165145338) is ethyl 6-ethyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl 6-ethyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl 6-ethyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)C1C(=O)C2CCN1C(CC)C2.
What is the InChIKey of ethyl 6-ethyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is KMIJKFKWHQTLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-9-7-8-5-6-13(9)10(11(8)14)12(15)16-4-2/h8-10H,3-7H2,1-2H3.
What are the key properties of ethyl 6-ethyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate?
ethyl 6-ethyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 165145338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).