methyl 9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2-carboxylate

C11H17NO3 — CID 58730963

IUPACmethyl 9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2-carboxylate
SMILESCOC(=O)C1C(=O)CC2CCCC1N2C
InChIInChI=1S/C11H17NO3/c1-12-7-4-3-5-8(12)10(9(13)6-7)11(14)15-2/h7-8,10H,3-6H2,1-2H3
InChIKeyZEHMJKRENFGAOQ-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.60
Rot. Bonds1

About methyl 9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2-carboxylate

methyl 9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2-carboxylate (PubChem CID 58730963) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl 9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2-carboxylate.

Molecular Properties

Compound Namemethyl 9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2-carboxylate
PubChem CID58730963
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namemethyl 9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2-carboxylate
SMILESCOC(=O)C1C(=O)CC2CCCC1N2C
InChIInChI=1S/C11H17NO3/c1-12-7-4-3-5-8(12)10(9(13)6-7)11(14)15-2/h7-8,10H,3-6H2,1-2H3
InChIKeyZEHMJKRENFGAOQ-UHFFFAOYSA-N
XLogP0.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
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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Frequently Asked Questions

What is the IUPAC name of methyl 9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2-carboxylate?
The IUPAC name of methyl 9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2-carboxylate (CID 58730963) is methyl 9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2-carboxylate.
What is the SMILES notation for methyl 9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2-carboxylate?
The canonical SMILES for methyl 9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2-carboxylate is COC(=O)C1C(=O)CC2CCCC1N2C.
What is the InChIKey of methyl 9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2-carboxylate?
The InChIKey is ZEHMJKRENFGAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-12-7-4-3-5-8(12)10(9(13)6-7)11(14)15-2/h7-8,10H,3-6H2,1-2H3.
What are the key properties of methyl 9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2-carboxylate?
methyl 9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2-carboxylate is sourced from PubChem (CID 58730963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).