dimethyl 5-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C11H15NO4 — CID 141497983

IUPACdimethyl 5-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C2C=C(C)C(N2)C1C(=O)OC
InChIInChI=1S/C11H15NO4/c1-5-4-6-7(10(13)15-2)8(9(5)12-6)11(14)16-3/h4,6-9,12H,1-3H3
InChIKeyUHFATCJWQITHFD-UHFFFAOYSA-N
MW225.24 g/mol
LogP-0.13
Rot. Bonds2

About dimethyl 5-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dimethyl 5-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 141497983) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is dimethyl 5-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID141497983
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Namedimethyl 5-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C2C=C(C)C(N2)C1C(=O)OC
InChIInChI=1S/C11H15NO4/c1-5-4-6-7(10(13)15-2)8(9(5)12-6)11(14)16-3/h4,6-9,12H,1-3H3
InChIKeyUHFATCJWQITHFD-UHFFFAOYSA-N
XLogP-0.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl 5-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 141497983) is dimethyl 5-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)C1C2C=C(C)C(N2)C1C(=O)OC.
What is the InChIKey of dimethyl 5-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is UHFATCJWQITHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-5-4-6-7(10(13)15-2)8(9(5)12-6)11(14)16-3/h4,6-9,12H,1-3H3.
What are the key properties of dimethyl 5-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl 5-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 225.24 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 141497983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).