dimethyl 6-methoxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate

C13H19NO6 — CID 134991018

IUPACdimethyl 6-methoxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)OC)C2C(OC)CC1N2C
InChIInChI=1S/C13H19NO6/c1-14-6-5-7(18-2)10(14)9(13(17)20-4)11(15)8(6)12(16)19-3/h6-10H,5H2,1-4H3
InChIKeyXPNAWRLIAJQXSZ-UHFFFAOYSA-N
MW285.30 g/mol
LogP-0.76
Rot. Bonds3

About dimethyl 6-methoxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate

dimethyl 6-methoxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate (PubChem CID 134991018) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is dimethyl 6-methoxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-methoxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate
PubChem CID134991018
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Namedimethyl 6-methoxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)OC)C2C(OC)CC1N2C
InChIInChI=1S/C13H19NO6/c1-14-6-5-7(18-2)10(14)9(13(17)20-4)11(15)8(6)12(16)19-3/h6-10H,5H2,1-4H3
InChIKeyXPNAWRLIAJQXSZ-UHFFFAOYSA-N
XLogP-0.76
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 dimethyl 6-methoxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate?
The IUPAC name of dimethyl 6-methoxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate (CID 134991018) is dimethyl 6-methoxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 6-methoxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate?
The canonical SMILES for dimethyl 6-methoxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate is COC(=O)C1C(=O)C(C(=O)OC)C2C(OC)CC1N2C.
What is the InChIKey of dimethyl 6-methoxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate?
The InChIKey is XPNAWRLIAJQXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6/c1-14-6-5-7(18-2)10(14)9(13(17)20-4)11(15)8(6)12(16)19-3/h6-10H,5H2,1-4H3.
What are the key properties of dimethyl 6-methoxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate?
dimethyl 6-methoxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate has a molecular weight of 285.30 g/mol, XLogP of -0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-methoxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate is sourced from PubChem (CID 134991018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).