2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate

C18H23NO4 — CID 58724388

IUPAC2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
SMILESCCOC(=O)C1C2CCC(CC2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO4/c1-2-22-17(20)16-14-8-10-15(11-9-14)19(16)18(21)23-12-13-6-4-3-5-7-13/h3-7,14-16H,2,8-12H2,1H3
InChIKeySXLJQJYLPLXUFK-UHFFFAOYSA-N
MW317.38 g/mol
LogP3.13
Rot. Bonds4

About 2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate

2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate (PubChem CID 58724388) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is 2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
PubChem CID58724388
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
SMILESCCOC(=O)C1C2CCC(CC2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO4/c1-2-22-17(20)16-14-8-10-15(11-9-14)19(16)18(21)23-12-13-6-4-3-5-7-13/h3-7,14-16H,2,8-12H2,1H3
InChIKeySXLJQJYLPLXUFK-UHFFFAOYSA-N
XLogP3.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-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

Related Compounds

1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 118353248
1-O-benzyl 2-O-ethyl (2R,3S)-3-(2-phenylethyl)aziridine-1,2-dicarboxylate
CID 91191519
1-O-benzyl 2-O-ethyl (2S,3S,5S)-3,5-diformylpyrrolidine-1,2-dicarboxylate
CID 16719532
1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 86597994
2-O-benzyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 87056734
2-O-benzyl 3-O-ethyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 59356485
benzyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 124868212
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 69014564
2-O-benzyl 3-O-ethyl (3S,3aS,6S,6aR)-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 59519886
1-O-benzyl 3-O-ethyl 2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1,3-dicarboxylate
CID 67793290

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate?
The IUPAC name of 2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate (CID 58724388) is 2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate?
The canonical SMILES for 2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate is CCOC(=O)C1C2CCC(CC2)N1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate?
The InChIKey is SXLJQJYLPLXUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-2-22-17(20)16-14-8-10-15(11-9-14)19(16)18(21)23-12-13-6-4-3-5-7-13/h3-7,14-16H,2,8-12H2,1H3.
What are the key properties of 2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate?
2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate has a molecular weight of 317.38 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate is sourced from PubChem (CID 58724388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).