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

C28H23I2NO4 — CID 101470412

IUPACethyl (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
SMILESCCOC(=O)[C@]12C(=O)N3[C@@H](c4ccccc4)OC[C@@H]3[C@H]1C2(c1ccc(I)cc1)c1ccc(I)cc1
InChIInChI=1S/C28H23I2NO4/c1-2-34-26(33)28-23(22-16-35-24(31(22)25(28)32)17-6-4-3-5-7-17)27(28,18-8-12-20(29)13-9-18)19-10-14-21(30)15-11-19/h3-15,22-24H,2,16H2,1H3/t22-,23+,24-,28-/m1/s1
InChIKeyZZYDGGWCNQYRCX-GFXAMXPBSA-N
MW691.30 g/mol
LogP5.30
Rot. Bonds5

About 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

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 (PubChem CID 101470412) has the molecular formula C28H23I2NO4 and a molecular weight of 691.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID101470412
Molecular FormulaC28H23I2NO4
Molecular Weight691.30 g/mol
Exact Mass690.97
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@]12C(=O)N3[C@@H](c4ccccc4)OC[C@@H]3[C@H]1C2(c1ccc(I)cc1)c1ccc(I)cc1
InChIInChI=1S/C28H23I2NO4/c1-2-34-26(33)28-23(22-16-35-24(31(22)25(28)32)17-6-4-3-5-7-17)27(28,18-8-12-20(29)13-9-18)19-10-14-21(30)15-11-19/h3-15,22-24H,2,16H2,1H3/t22-,23+,24-,28-/m1/s1
InChIKeyZZYDGGWCNQYRCX-GFXAMXPBSA-N
XLogP5.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.30
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
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
(1S,2R,4S,7R)-3,3,7-triphenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 101470407
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
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
ethyl (1S,2S,4R,7R)-5-oxo-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-4-carboxylate
CID 101470420
methyl (3S,6S,7aR)-6-(2-nitro-1-phenylethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 134842833
5-O-benzyl 4-O-methyl (3aR,4S,6S,6aS)-2-oxo-3a,6-diphenyl-3,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-4,5-dicarboxylate
CID 138978766
ethyl (3R,6R,7aS)-6-[(S)-cyano(phenyl)methyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 139190716
ethyl (3R,6S,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-6-[4-(trifluoromethyl)phenyl]-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 10744857
methyl (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 11046466

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@]12C(=O)N3[C@@H](c4ccccc4)OC[C@@H]3[C@H]1C2(c1ccc(I)cc1)c1ccc(I)cc1.
What is the InChIKey of 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?
The InChIKey is ZZYDGGWCNQYRCX-GFXAMXPBSA-N. The full InChI is InChI=1S/C28H23I2NO4/c1-2-34-26(33)28-23(22-16-35-24(31(22)25(28)32)17-6-4-3-5-7-17)27(28,18-8-12-20(29)13-9-18)19-10-14-21(30)15-11-19/h3-15,22-24H,2,16H2,1H3/t22-,23+,24-,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 691.30 g/mol, XLogP of 5.30, 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)-3,3-bis(4-iodophenyl)-5-oxo-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate is sourced from PubChem (CID 101470412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).