methyl 6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate

C9H13NO3 — CID 45120213

IUPACmethyl 6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)N1CC2CCC1C(=O)C2
InChIInChI=1S/C9H13NO3/c1-13-9(12)10-5-6-2-3-7(10)8(11)4-6/h6-7H,2-5H2,1H3
InChIKeyPXXXDDKCAYNOPV-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.81
Rot. Bonds

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

methyl 6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 45120213) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl 6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID45120213
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namemethyl 6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)N1CC2CCC1C(=O)C2
InChIInChI=1S/C9H13NO3/c1-13-9(12)10-5-6-2-3-7(10)8(11)4-6/h6-7H,2-5H2,1H3
InChIKeyPXXXDDKCAYNOPV-UHFFFAOYSA-N
XLogP0.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl 6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 45120213) is methyl 6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl 6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl 6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate is COC(=O)N1CC2CCC1C(=O)C2.
What is the InChIKey of methyl 6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is PXXXDDKCAYNOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-13-9(12)10-5-6-2-3-7(10)8(11)4-6/h6-7H,2-5H2,1H3.
What are the key properties of methyl 6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate?
methyl 6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 45120213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).