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

C15H15NO5 — CID 12995491

IUPACethyl (1R,2R,4R,7R)-5-oxo-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate
SMILESCCOC(=O)[C@@]12O[C@@H]1[C@H]1CO[C@H](c3ccccc3)N1C2=O
InChIInChI=1S/C15H15NO5/c1-2-19-14(18)15-11(21-15)10-8-20-12(16(10)13(15)17)9-6-4-3-5-7-9/h3-7,10-12H,2,8H2,1H3/t10-,11-,12-,15-/m1/s1
InChIKeyFPZRORXOXQHJPA-RTWAVKEYSA-N
MW289.29 g/mol
LogP0.63
Rot. Bonds3

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

ethyl (1R,2R,4R,7R)-5-oxo-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate (PubChem CID 12995491) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is ethyl (1R,2R,4R,7R)-5-oxo-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,4R,7R)-5-oxo-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate
PubChem CID12995491
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Nameethyl (1R,2R,4R,7R)-5-oxo-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate
SMILESCCOC(=O)[C@@]12O[C@@H]1[C@H]1CO[C@H](c3ccccc3)N1C2=O
InChIInChI=1S/C15H15NO5/c1-2-19-14(18)15-11(21-15)10-8-20-12(16(10)13(15)17)9-6-4-3-5-7-9/h3-7,10-12H,2,8H2,1H3/t10-,11-,12-,15-/m1/s1
InChIKeyFPZRORXOXQHJPA-RTWAVKEYSA-N
XLogP0.63
TPSA68.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 395158
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
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
ethyl (3R,6R,7R,7aR)-6,7-dihydroxy-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 12995489
1H,3H-Pyrrolo[1,2-c]oxazole-6-carboxylic acid, tetrahydro-5-oxo-3-phenyl-, methyl ester, (3S,7aR)-
CID 139255334
Ethyl 5-oxo-3-phenyltetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 500385
(1R,2R,4R,7R)-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 11042175
(1R,2S,4S,7R)-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 11074822
Cscyibbnckeyil-ajybtwmasa-
CID 11092378
methyl (3R,6R,7aS)-5-oxo-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 11761508
(3R,6R,7aS)-6-isopropyl-5-oxo-3-phenyl-tetrahydro-pyrrolo[1,2-c]oxazole-6-carboxylic acid ethyl ester
CID 66814099
methyl (3R,6S,7aS)-5-oxo-3-phenyl-6-prop-2-enyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 67234198

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,4R,7R)-5-oxo-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate?
The IUPAC name of ethyl (1R,2R,4R,7R)-5-oxo-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate (CID 12995491) is ethyl (1R,2R,4R,7R)-5-oxo-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate.
What is the SMILES notation for ethyl (1R,2R,4R,7R)-5-oxo-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate?
The canonical SMILES for ethyl (1R,2R,4R,7R)-5-oxo-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate is CCOC(=O)[C@@]12O[C@@H]1[C@H]1CO[C@H](c3ccccc3)N1C2=O.
What is the InChIKey of ethyl (1R,2R,4R,7R)-5-oxo-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate?
The InChIKey is FPZRORXOXQHJPA-RTWAVKEYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-2-19-14(18)15-11(21-15)10-8-20-12(16(10)13(15)17)9-6-4-3-5-7-9/h3-7,10-12H,2,8H2,1H3/t10-,11-,12-,15-/m1/s1.
What are the key properties of ethyl (1R,2R,4R,7R)-5-oxo-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate?
ethyl (1R,2R,4R,7R)-5-oxo-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate has a molecular weight of 289.29 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,4R,7R)-5-oxo-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate is sourced from PubChem (CID 12995491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).