ethyl (1S,2S,4R,7R)-5-oxo-3,3,7-triphenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate

C28H25NO4 — CID 101470413

IUPACethyl (1S,2S,4R,7R)-5-oxo-3,3,7-triphenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate
SMILESCCOC(=O)[C@]12C(=O)N3[C@@H](c4ccccc4)OC[C@@H]3[C@H]1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H25NO4/c1-2-32-26(31)28-23(22-18-33-24(29(22)25(28)30)19-12-6-3-7-13-19)27(28,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,22-24H,2,18H2,1H3/t22-,23+,24-,28-/m1/s1
InChIKeySCJCHBMVZDZPEP-GFXAMXPBSA-N
MW439.51 g/mol
LogP4.09
Rot. Bonds5

About ethyl (1S,2S,4R,7R)-5-oxo-3,3,7-triphenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate

ethyl (1S,2S,4R,7R)-5-oxo-3,3,7-triphenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate (PubChem CID 101470413) has the molecular formula C28H25NO4 and a molecular weight of 439.51 g/mol. Its IUPAC name is ethyl (1S,2S,4R,7R)-5-oxo-3,3,7-triphenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4R,7R)-5-oxo-3,3,7-triphenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate
PubChem CID101470413
Molecular FormulaC28H25NO4
Molecular Weight439.51 g/mol
Exact Mass439.18
IUPAC Nameethyl (1S,2S,4R,7R)-5-oxo-3,3,7-triphenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate
SMILESCCOC(=O)[C@]12C(=O)N3[C@@H](c4ccccc4)OC[C@@H]3[C@H]1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H25NO4/c1-2-32-26(31)28-23(22-18-33-24(29(22)25(28)30)19-12-6-3-7-13-19)27(28,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,22-24H,2,18H2,1H3/t22-,23+,24-,28-/m1/s1
InChIKeySCJCHBMVZDZPEP-GFXAMXPBSA-N
XLogP4.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1S,2S,4R,7R)-5-oxo-3,3,7-triphenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate 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

benzyl (7S,8R)-1-methyl-5-oxo-7,8-diphenyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate
CID 370754
(1S,2R,4S,7S)-7-tert-butyl-1-phenyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 370890
ethyl (3R,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 395158
2-methylpropyl (3R,6S,7R,7aS)-7-(4-fluorophenyl)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 11280948
ethyl (3R,5aS,9aS,9bS)-7,8-dimethyl-5-oxo-3-phenyl-1,3,6,9,9a,9b-hexahydro-[1,3]oxazolo[4,3-a]isoindole-5a-carboxylate
CID 11024676
benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-6-phenylselanyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
CID 11156878
ethyl (3R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 11825293
benzyl (3R,7R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-7-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
CID 15922347
(1S,2R,4S,7R)-3,3,7-triphenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 101470407
(1S,2R,4S,7R)-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-5-one
CID 101470410
ethyl (1S,2S,4R,7R)-3,3-bis(4-iodophenyl)-5-oxo-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate
CID 101470412
ethyl (1S,2S,4R,7R)-3,3-bis(4-methoxyphenyl)-5-oxo-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate
CID 101470414

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4R,7R)-5-oxo-3,3,7-triphenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate?
The IUPAC name of ethyl (1S,2S,4R,7R)-5-oxo-3,3,7-triphenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate (CID 101470413) is ethyl (1S,2S,4R,7R)-5-oxo-3,3,7-triphenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4R,7R)-5-oxo-3,3,7-triphenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate?
The canonical SMILES for ethyl (1S,2S,4R,7R)-5-oxo-3,3,7-triphenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate is CCOC(=O)[C@]12C(=O)N3[C@@H](c4ccccc4)OC[C@@H]3[C@H]1C2(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (1S,2S,4R,7R)-5-oxo-3,3,7-triphenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate?
The InChIKey is SCJCHBMVZDZPEP-GFXAMXPBSA-N. The full InChI is InChI=1S/C28H25NO4/c1-2-32-26(31)28-23(22-18-33-24(29(22)25(28)30)19-12-6-3-7-13-19)27(28,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,22-24H,2,18H2,1H3/t22-,23+,24-,28-/m1/s1.
What are the key properties of ethyl (1S,2S,4R,7R)-5-oxo-3,3,7-triphenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate?
ethyl (1S,2S,4R,7R)-5-oxo-3,3,7-triphenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate has a molecular weight of 439.51 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4R,7R)-5-oxo-3,3,7-triphenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate is sourced from PubChem (CID 101470413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).