2-amino-6-(4-methoxybenzoyl)phenyl (1SR,5RS,7RS)-1,5,7-trimethyl-2-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
InChI descriptor[cheminf_000113]: InChI=1S/C26H30N2O5/c1-24-12-25(2,22(30)28-15-24)14-26(3,13-24)23(31)33-21-18(6-5-7-19(21)27)20(29)16-8-10-17(32-4)11-9-16/h5-11H,12-15,27H2,1-4H3,(H,28,30), and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)C(=O)c1cccc(c1OC(=O)C1(C)CC2(C)CNC(=O)C(C1)(C2)C)N, and by the IUPAC name[cheminf_000107]: .

The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:

The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-61683

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]:
Boiling point descriptor[CHEMINF_000257]:
Refractive index descriptor[CHEMINF_000253]:

The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:

CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

CHMO:0000485 | high-resolution electrospray ionisation mass spectrometry (HRESIMS)

CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)

The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:

Used ontologies:
CHEBI - Chemical Entities of Biological Interest
CHEMINF - chemical information ontology (information entities about chemical entities)
CHMO - Chemical Methods Ontology
OBI - Ontology for Biomedical Investigations