7-O-tert-butyl 2-O-methyl 3-oxo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate

C13H17NO5 — CID 15285106

IUPAC7-O-tert-butyl 2-O-methyl 3-oxo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
SMILESCOC(=O)C1C(=O)C2C=CC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H17NO5/c1-13(2,3)19-12(17)14-7-5-6-8(14)10(15)9(7)11(16)18-4/h5-9H,1-4H3
InChIKeyAETVVUBMYLICPO-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.90
Rot. Bonds1

About 7-O-tert-butyl 2-O-methyl 3-oxo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate

7-O-tert-butyl 2-O-methyl 3-oxo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate (PubChem CID 15285106) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 7-O-tert-butyl 2-O-methyl 3-oxo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 2-O-methyl 3-oxo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
PubChem CID15285106
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name7-O-tert-butyl 2-O-methyl 3-oxo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
SMILESCOC(=O)C1C(=O)C2C=CC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H17NO5/c1-13(2,3)19-12(17)14-7-5-6-8(14)10(15)9(7)11(16)18-4/h5-9H,1-4H3
InChIKeyAETVVUBMYLICPO-UHFFFAOYSA-N
XLogP0.90
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-tert-butyl 2-O-methyl 3-oxo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 2-O-methyl 3-oxo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate (CID 15285106) is 7-O-tert-butyl 2-O-methyl 3-oxo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 2-O-methyl 3-oxo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 2-O-methyl 3-oxo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate is COC(=O)C1C(=O)C2C=CC1N2C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 2-O-methyl 3-oxo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
The InChIKey is AETVVUBMYLICPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-13(2,3)19-12(17)14-7-5-6-8(14)10(15)9(7)11(16)18-4/h5-9H,1-4H3.
What are the key properties of 7-O-tert-butyl 2-O-methyl 3-oxo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
7-O-tert-butyl 2-O-methyl 3-oxo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate has a molecular weight of 267.28 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 2-O-methyl 3-oxo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate is sourced from PubChem (CID 15285106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).