7-O-ethyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate

C13H15NO6 — CID 14970401

IUPAC7-O-ethyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate
SMILESCCOC(=O)N1[C@@H]2C=C[C@H]1C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C13H15NO6/c1-4-20-13(17)14-7-5-6-8(14)10(12(16)19-3)9(7)11(15)18-2/h5-8H,4H2,1-3H3/t7-,8+
InChIKeyBKKCJECURBSTQU-OCAPTIKFSA-N
MW281.26 g/mol
LogP0.41
Rot. Bonds3

About 7-O-ethyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate

7-O-ethyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate (PubChem CID 14970401) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 7-O-ethyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate.

Molecular Properties

Compound Name7-O-ethyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate
PubChem CID14970401
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name7-O-ethyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate
SMILESCCOC(=O)N1[C@@H]2C=C[C@H]1C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C13H15NO6/c1-4-20-13(17)14-7-5-6-8(14)10(12(16)19-3)9(7)11(15)18-2/h5-8H,4H2,1-3H3/t7-,8+
InChIKeyBKKCJECURBSTQU-OCAPTIKFSA-N
XLogP0.41
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-O-ethyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate?
The IUPAC name of 7-O-ethyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate (CID 14970401) is 7-O-ethyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate.
What is the SMILES notation for 7-O-ethyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate?
The canonical SMILES for 7-O-ethyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate is CCOC(=O)N1[C@@H]2C=C[C@H]1C(C(=O)OC)=C2C(=O)OC.
What is the InChIKey of 7-O-ethyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate?
The InChIKey is BKKCJECURBSTQU-OCAPTIKFSA-N. The full InChI is InChI=1S/C13H15NO6/c1-4-20-13(17)14-7-5-6-8(14)10(12(16)19-3)9(7)11(15)18-2/h5-8H,4H2,1-3H3/t7-,8+.
What are the key properties of 7-O-ethyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate?
7-O-ethyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate has a molecular weight of 281.26 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-ethyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate is sourced from PubChem (CID 14970401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).