ethyl (1S,5S,7R)-3-oxo-7-phenyl-2,6-diazabicyclo[3.2.2]nonane-6-carboxylate

C16H20N2O3 — CID 10613343

IUPACethyl (1S,5S,7R)-3-oxo-7-phenyl-2,6-diazabicyclo[3.2.2]nonane-6-carboxylate
SMILESCCOC(=O)N1[C@H]2CC[C@H](NC(=O)C2)[C@H]1c1ccccc1
InChIInChI=1S/C16H20N2O3/c1-2-21-16(20)18-12-8-9-13(17-14(19)10-12)15(18)11-6-4-3-5-7-11/h3-7,12-13,15H,2,8-10H2,1H3,(H,17,19)/t12-,13-,15+/m0/s1
InChIKeyCNEJXPKLRYGQGJ-KCQAQPDRSA-N
MW288.35 g/mol
LogP2.24
Rot. Bonds2

About ethyl (1S,5S,7R)-3-oxo-7-phenyl-2,6-diazabicyclo[3.2.2]nonane-6-carboxylate

ethyl (1S,5S,7R)-3-oxo-7-phenyl-2,6-diazabicyclo[3.2.2]nonane-6-carboxylate (PubChem CID 10613343) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl (1S,5S,7R)-3-oxo-7-phenyl-2,6-diazabicyclo[3.2.2]nonane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5S,7R)-3-oxo-7-phenyl-2,6-diazabicyclo[3.2.2]nonane-6-carboxylate
PubChem CID10613343
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nameethyl (1S,5S,7R)-3-oxo-7-phenyl-2,6-diazabicyclo[3.2.2]nonane-6-carboxylate
SMILESCCOC(=O)N1[C@H]2CC[C@H](NC(=O)C2)[C@H]1c1ccccc1
InChIInChI=1S/C16H20N2O3/c1-2-21-16(20)18-12-8-9-13(17-14(19)10-12)15(18)11-6-4-3-5-7-11/h3-7,12-13,15H,2,8-10H2,1H3,(H,17,19)/t12-,13-,15+/m0/s1
InChIKeyCNEJXPKLRYGQGJ-KCQAQPDRSA-N
XLogP2.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (1S,5S,7R)-3-oxo-7-phenyl-2,6-diazabicyclo[3.2.2]nonane-6-carboxylate 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 ethyl (1S,5S,7R)-3-oxo-7-phenyl-2,6-diazabicyclo[3.2.2]nonane-6-carboxylate?
The IUPAC name of ethyl (1S,5S,7R)-3-oxo-7-phenyl-2,6-diazabicyclo[3.2.2]nonane-6-carboxylate (CID 10613343) is ethyl (1S,5S,7R)-3-oxo-7-phenyl-2,6-diazabicyclo[3.2.2]nonane-6-carboxylate.
What is the SMILES notation for ethyl (1S,5S,7R)-3-oxo-7-phenyl-2,6-diazabicyclo[3.2.2]nonane-6-carboxylate?
The canonical SMILES for ethyl (1S,5S,7R)-3-oxo-7-phenyl-2,6-diazabicyclo[3.2.2]nonane-6-carboxylate is CCOC(=O)N1[C@H]2CC[C@H](NC(=O)C2)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (1S,5S,7R)-3-oxo-7-phenyl-2,6-diazabicyclo[3.2.2]nonane-6-carboxylate?
The InChIKey is CNEJXPKLRYGQGJ-KCQAQPDRSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-2-21-16(20)18-12-8-9-13(17-14(19)10-12)15(18)11-6-4-3-5-7-11/h3-7,12-13,15H,2,8-10H2,1H3,(H,17,19)/t12-,13-,15+/m0/s1.
What are the key properties of ethyl (1S,5S,7R)-3-oxo-7-phenyl-2,6-diazabicyclo[3.2.2]nonane-6-carboxylate?
ethyl (1S,5S,7R)-3-oxo-7-phenyl-2,6-diazabicyclo[3.2.2]nonane-6-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5S,7R)-3-oxo-7-phenyl-2,6-diazabicyclo[3.2.2]nonane-6-carboxylate is sourced from PubChem (CID 10613343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).