diethyl (1S,5R,7R,11S)-5-phenyl-2-oxa-3-azatricyclo[5.3.1.04,11]undec-3-ene-6,6-dicarboxylate

C21H25NO5 — CID 100971867

IUPACdiethyl (1S,5R,7R,11S)-5-phenyl-2-oxa-3-azatricyclo[5.3.1.04,11]undec-3-ene-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H](c2ccccc2)C2=NO[C@H]3CCC[C@@H]1[C@@H]23
InChIInChI=1S/C21H25NO5/c1-3-25-19(23)21(20(24)26-4-2)14-11-8-12-15-16(14)18(22-27-15)17(21)13-9-6-5-7-10-13/h5-7,9-10,14-17H,3-4,8,11-12H2,1-2H3/t14-,15+,16-,17+/m1/s1
InChIKeyATHDZOJILXEWAN-TWMKSMIVSA-N
MW371.43 g/mol
LogP3.07
Rot. Bonds5

About diethyl (1S,5R,7R,11S)-5-phenyl-2-oxa-3-azatricyclo[5.3.1.04,11]undec-3-ene-6,6-dicarboxylate

diethyl (1S,5R,7R,11S)-5-phenyl-2-oxa-3-azatricyclo[5.3.1.04,11]undec-3-ene-6,6-dicarboxylate (PubChem CID 100971867) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is diethyl (1S,5R,7R,11S)-5-phenyl-2-oxa-3-azatricyclo[5.3.1.04,11]undec-3-ene-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,5R,7R,11S)-5-phenyl-2-oxa-3-azatricyclo[5.3.1.04,11]undec-3-ene-6,6-dicarboxylate
PubChem CID100971867
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namediethyl (1S,5R,7R,11S)-5-phenyl-2-oxa-3-azatricyclo[5.3.1.04,11]undec-3-ene-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H](c2ccccc2)C2=NO[C@H]3CCC[C@@H]1[C@@H]23
InChIInChI=1S/C21H25NO5/c1-3-25-19(23)21(20(24)26-4-2)14-11-8-12-15-16(14)18(22-27-15)17(21)13-9-6-5-7-10-13/h5-7,9-10,14-17H,3-4,8,11-12H2,1-2H3/t14-,15+,16-,17+/m1/s1
InChIKeyATHDZOJILXEWAN-TWMKSMIVSA-N
XLogP3.07
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl (1S,5R,7R,11S)-5-phenyl-2-oxa-3-azatricyclo[5.3.1.04,11]undec-3-ene-6,6-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 diethyl (1S,5R,7R,11S)-5-phenyl-2-oxa-3-azatricyclo[5.3.1.04,11]undec-3-ene-6,6-dicarboxylate?
The IUPAC name of diethyl (1S,5R,7R,11S)-5-phenyl-2-oxa-3-azatricyclo[5.3.1.04,11]undec-3-ene-6,6-dicarboxylate (CID 100971867) is diethyl (1S,5R,7R,11S)-5-phenyl-2-oxa-3-azatricyclo[5.3.1.04,11]undec-3-ene-6,6-dicarboxylate.
What is the SMILES notation for diethyl (1S,5R,7R,11S)-5-phenyl-2-oxa-3-azatricyclo[5.3.1.04,11]undec-3-ene-6,6-dicarboxylate?
The canonical SMILES for diethyl (1S,5R,7R,11S)-5-phenyl-2-oxa-3-azatricyclo[5.3.1.04,11]undec-3-ene-6,6-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@@H](c2ccccc2)C2=NO[C@H]3CCC[C@@H]1[C@@H]23.
What is the InChIKey of diethyl (1S,5R,7R,11S)-5-phenyl-2-oxa-3-azatricyclo[5.3.1.04,11]undec-3-ene-6,6-dicarboxylate?
The InChIKey is ATHDZOJILXEWAN-TWMKSMIVSA-N. The full InChI is InChI=1S/C21H25NO5/c1-3-25-19(23)21(20(24)26-4-2)14-11-8-12-15-16(14)18(22-27-15)17(21)13-9-6-5-7-10-13/h5-7,9-10,14-17H,3-4,8,11-12H2,1-2H3/t14-,15+,16-,17+/m1/s1.
What are the key properties of diethyl (1S,5R,7R,11S)-5-phenyl-2-oxa-3-azatricyclo[5.3.1.04,11]undec-3-ene-6,6-dicarboxylate?
diethyl (1S,5R,7R,11S)-5-phenyl-2-oxa-3-azatricyclo[5.3.1.04,11]undec-3-ene-6,6-dicarboxylate has a molecular weight of 371.43 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,5R,7R,11S)-5-phenyl-2-oxa-3-azatricyclo[5.3.1.04,11]undec-3-ene-6,6-dicarboxylate is sourced from PubChem (CID 100971867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).