2-O-tert-butyl 3-O-ethyl (1R,3R,4S)-2-azabicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate

C15H23NO4 — CID 130252824

IUPAC2-O-tert-butyl 3-O-ethyl (1R,3R,4S)-2-azabicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C=C[C@@H](CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO4/c1-5-19-13(17)12-10-6-8-11(9-7-10)16(12)14(18)20-15(2,3)4/h6,8,10-12H,5,7,9H2,1-4H3/t10-,11+,12-/m1/s1
InChIKeyAUVJFXKSSKEILQ-GRYCIOLGSA-N
MW281.35 g/mol
LogP2.50
Rot. Bonds2

About 2-O-tert-butyl 3-O-ethyl (1R,3R,4S)-2-azabicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate

2-O-tert-butyl 3-O-ethyl (1R,3R,4S)-2-azabicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate (PubChem CID 130252824) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-ethyl (1R,3R,4S)-2-azabicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-ethyl (1R,3R,4S)-2-azabicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
PubChem CID130252824
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name2-O-tert-butyl 3-O-ethyl (1R,3R,4S)-2-azabicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C=C[C@@H](CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO4/c1-5-19-13(17)12-10-6-8-11(9-7-10)16(12)14(18)20-15(2,3)4/h6,8,10-12H,5,7,9H2,1-4H3/t10-,11+,12-/m1/s1
InChIKeyAUVJFXKSSKEILQ-GRYCIOLGSA-N
XLogP2.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-O-tert-butyl 3-O-ethyl (1R,3R,4S)-2-azabicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-ethyl (1R,3R,4S)-2-azabicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-ethyl (1R,3R,4S)-2-azabicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate (CID 130252824) is 2-O-tert-butyl 3-O-ethyl (1R,3R,4S)-2-azabicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-ethyl (1R,3R,4S)-2-azabicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-ethyl (1R,3R,4S)-2-azabicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate is CCOC(=O)[C@H]1[C@@H]2C=C[C@@H](CC2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-ethyl (1R,3R,4S)-2-azabicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The InChIKey is AUVJFXKSSKEILQ-GRYCIOLGSA-N. The full InChI is InChI=1S/C15H23NO4/c1-5-19-13(17)12-10-6-8-11(9-7-10)16(12)14(18)20-15(2,3)4/h6,8,10-12H,5,7,9H2,1-4H3/t10-,11+,12-/m1/s1.
What are the key properties of 2-O-tert-butyl 3-O-ethyl (1R,3R,4S)-2-azabicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
2-O-tert-butyl 3-O-ethyl (1R,3R,4S)-2-azabicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate has a molecular weight of 281.35 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-ethyl (1R,3R,4S)-2-azabicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 130252824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).