diethyl 2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propanedioate

C11H13NO5 — CID 167057521

IUPACdiethyl 2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)N1c2cocc21
InChIInChI=1S/C11H13NO5/c1-3-16-10(13)9(11(14)17-4-2)12-7-5-15-6-8(7)12/h5-6,9H,3-4H2,1-2H3
InChIKeyBVGWJSMSOSIYNP-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.23
Rot. Bonds5

About diethyl 2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propanedioate

diethyl 2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propanedioate (PubChem CID 167057521) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is diethyl 2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propanedioate
PubChem CID167057521
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Namediethyl 2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)N1c2cocc21
InChIInChI=1S/C11H13NO5/c1-3-16-10(13)9(11(14)17-4-2)12-7-5-15-6-8(7)12/h5-6,9H,3-4H2,1-2H3
InChIKeyBVGWJSMSOSIYNP-UHFFFAOYSA-N
XLogP1.23
TPSA68.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-(furan-3-yl)-3-methylmorpholine
CID 141415715
6-Tert-butyl-3-oxa-6-azabicyclo[3.1.0]hexa-1,4-diene
CID 146426768
2-(3-Oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propane-1,3-diol
CID 167057508
6-Methyl-3-oxa-6-azabicyclo[3.1.0]hexa-1,4-diene
CID 173756937

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propanedioate?
The IUPAC name of diethyl 2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propanedioate (CID 167057521) is diethyl 2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propanedioate.
What is the SMILES notation for diethyl 2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propanedioate?
The canonical SMILES for diethyl 2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propanedioate is CCOC(=O)C(C(=O)OCC)N1c2cocc21.
What is the InChIKey of diethyl 2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propanedioate?
The InChIKey is BVGWJSMSOSIYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-3-16-10(13)9(11(14)17-4-2)12-7-5-15-6-8(7)12/h5-6,9H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propanedioate?
diethyl 2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propanedioate has a molecular weight of 239.23 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propanedioate is sourced from PubChem (CID 167057521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).