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

C15H17NO6 — CID 12995489

IUPACethyl (3R,6R,7R,7aR)-6,7-dihydroxy-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)[C@]1(O)C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1O
InChIInChI=1S/C15H17NO6/c1-2-21-14(19)15(20)11(17)10-8-22-12(16(10)13(15)18)9-6-4-3-5-7-9/h3-7,10-12,17,20H,2,8H2,1H3/t10-,11-,12-,15-/m1/s1
InChIKeyDJYXCERYUFOKER-RTWAVKEYSA-N
MW307.30 g/mol
LogP-0.42
Rot. Bonds3

About 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

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 (PubChem CID 12995489) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (3R,6R,7R,7aR)-6,7-dihydroxy-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
PubChem CID12995489
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Nameethyl (3R,6R,7R,7aR)-6,7-dihydroxy-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)[C@]1(O)C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1O
InChIInChI=1S/C15H17NO6/c1-2-21-14(19)15(20)11(17)10-8-22-12(16(10)13(15)18)9-6-4-3-5-7-9/h3-7,10-12,17,20H,2,8H2,1H3/t10-,11-,12-,15-/m1/s1
InChIKeyDJYXCERYUFOKER-RTWAVKEYSA-N
XLogP-0.42
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(3R,6R,7aS)-6-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 15424204
ethyl (3R,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 395158
Anvhfuzpeonrsh-jfgnbeqysa-
CID 10998513
(3R,7aR)-7a-hydroxy-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 10911046
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 (1R,2R,4R,7R)-5-oxo-7-phenyl-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate
CID 12995491
(3R,6S,7aS)-6-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 15424203
ethyl (3R,6R,7aS)-6-(cyanomethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 56602094
methyl (3S,7aR)-5-hydroxy-3-phenyl-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 135039798
(3R,6R,7aR)-6-hydroxy-N-methoxy-N-methyl-5,7-dioxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide
CID 139192873
1H,3H-Pyrrolo[1,2-c]oxazole-6-carboxylic acid, tetrahydro-5-oxo-3-phenyl-, methyl ester, (3S,7aR)-
CID 139255334

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@]1(O)C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1O.
What is the InChIKey of 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?
The InChIKey is DJYXCERYUFOKER-RTWAVKEYSA-N. The full InChI is InChI=1S/C15H17NO6/c1-2-21-14(19)15(20)11(17)10-8-22-12(16(10)13(15)18)9-6-4-3-5-7-9/h3-7,10-12,17,20H,2,8H2,1H3/t10-,11-,12-,15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 307.30 g/mol, XLogP of -0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 12995489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).