ethyl (1S,2S,4R,7R)-5-oxo-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-4-carboxylate

C28H23NO4 — CID 101470420

IUPACethyl (1S,2S,4R,7R)-5-oxo-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-4-carboxylate
SMILESCCOC(=O)[C@]12C(=O)N3[C@@H](c4ccccc4)OC[C@@H]3[C@H]1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C28H23NO4/c1-2-32-26(31)28-23(22-16-33-24(29(22)25(28)30)17-10-4-3-5-11-17)27(28)20-14-8-6-12-18(20)19-13-7-9-15-21(19)27/h3-15,22-24H,2,16H2,1H3/t22-,23+,24-,28-/m1/s1
InChIKeyXYIPJJCHCQWYKH-GFXAMXPBSA-N
MW437.50 g/mol
LogP4.07
Rot. Bonds3

About ethyl (1S,2S,4R,7R)-5-oxo-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-4-carboxylate

ethyl (1S,2S,4R,7R)-5-oxo-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-4-carboxylate (PubChem CID 101470420) has the molecular formula C28H23NO4 and a molecular weight of 437.50 g/mol. Its IUPAC name is ethyl (1S,2S,4R,7R)-5-oxo-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4R,7R)-5-oxo-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-4-carboxylate
PubChem CID101470420
Molecular FormulaC28H23NO4
Molecular Weight437.50 g/mol
Exact Mass437.16
IUPAC Nameethyl (1S,2S,4R,7R)-5-oxo-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-4-carboxylate
SMILESCCOC(=O)[C@]12C(=O)N3[C@@H](c4ccccc4)OC[C@@H]3[C@H]1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C28H23NO4/c1-2-32-26(31)28-23(22-16-33-24(29(22)25(28)30)17-10-4-3-5-11-17)27(28)20-14-8-6-12-18(20)19-13-7-9-15-21(19)27/h3-15,22-24H,2,16H2,1H3/t22-,23+,24-,28-/m1/s1
InChIKeyXYIPJJCHCQWYKH-GFXAMXPBSA-N
XLogP4.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.07
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-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-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
(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)-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 (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
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
Benzyl 1-methyl-5-oxo-7,8-diphenyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate
CID 495109
ethyl (3R,6R,7S,7aS)-6-(1-benzyl-2-oxopiperidin-3-yl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 10507395

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4R,7R)-5-oxo-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-4-carboxylate?
The IUPAC name of 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) is ethyl (1S,2S,4R,7R)-5-oxo-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-4-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4R,7R)-5-oxo-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-4-carboxylate?
The canonical SMILES for ethyl (1S,2S,4R,7R)-5-oxo-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-4-carboxylate is CCOC(=O)[C@]12C(=O)N3[C@@H](c4ccccc4)OC[C@@H]3[C@H]1C21c2ccccc2-c2ccccc21.
What is the InChIKey of ethyl (1S,2S,4R,7R)-5-oxo-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-4-carboxylate?
The InChIKey is XYIPJJCHCQWYKH-GFXAMXPBSA-N. The full InChI is InChI=1S/C28H23NO4/c1-2-32-26(31)28-23(22-16-33-24(29(22)25(28)30)17-10-4-3-5-11-17)27(28)20-14-8-6-12-18(20)19-13-7-9-15-21(19)27/h3-15,22-24H,2,16H2,1H3/t22-,23+,24-,28-/m1/s1.
What are the key properties of ethyl (1S,2S,4R,7R)-5-oxo-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-4-carboxylate?
ethyl (1S,2S,4R,7R)-5-oxo-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-4-carboxylate has a molecular weight of 437.50 g/mol, XLogP of 4.07, 3 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-7-phenylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,9'-fluorene]-4-carboxylate is sourced from PubChem (CID 101470420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).