7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate

C14H21NO4 — CID 46846550

IUPAC7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
SMILESCCOC(=O)C1CC2C=CC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO4/c1-5-18-12(16)10-8-9-6-7-11(10)15(9)13(17)19-14(2,3)4/h6-7,9-11H,5,8H2,1-4H3
InChIKeyGJGJEZMBLSWBEQ-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.11
Rot. Bonds2

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

7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate (PubChem CID 46846550) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
PubChem CID46846550
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
SMILESCCOC(=O)C1CC2C=CC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO4/c1-5-18-12(16)10-8-9-6-7-11(10)15(9)13(17)19-14(2,3)4/h6-7,9-11H,5,8H2,1-4H3
InChIKeyGJGJEZMBLSWBEQ-UHFFFAOYSA-N
XLogP2.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate (CID 46846550) is 7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate is CCOC(=O)C1CC2C=CC1N2C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
The InChIKey is GJGJEZMBLSWBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-5-18-12(16)10-8-9-6-7-11(10)15(9)13(17)19-14(2,3)4/h6-7,9-11H,5,8H2,1-4H3.
What are the key properties of 7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate has a molecular weight of 267.32 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate is sourced from PubChem (CID 46846550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).