6-O-ethyl 7a-O-methyl (3S,6R,7R,7aS)-3-acetyl-3-methyl-5-oxo-7-(trifluoromethyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate

C15H18F3NO7 — CID 53497336

IUPAC6-O-ethyl 7a-O-methyl (3S,6R,7R,7aS)-3-acetyl-3-methyl-5-oxo-7-(trifluoromethyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate
SMILESCCOC(=O)[C@H]1C(=O)N2[C@](C)(C(C)=O)OC[C@]2(C(=O)OC)[C@@H]1C(F)(F)F
InChIInChI=1S/C15H18F3NO7/c1-5-25-11(22)8-9(15(16,17)18)14(12(23)24-4)6-26-13(3,7(2)20)19(14)10(8)21/h8-9H,5-6H2,1-4H3/t8-,9-,13+,14-/m1/s1
InChIKeyVRYLHVSSMLSAFK-NHPAQXRMSA-N
MW381.30 g/mol
LogP0.43
Rot. Bonds4

About 6-O-ethyl 7a-O-methyl (3S,6R,7R,7aS)-3-acetyl-3-methyl-5-oxo-7-(trifluoromethyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate

6-O-ethyl 7a-O-methyl (3S,6R,7R,7aS)-3-acetyl-3-methyl-5-oxo-7-(trifluoromethyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate (PubChem CID 53497336) has the molecular formula C15H18F3NO7 and a molecular weight of 381.30 g/mol. Its IUPAC name is 6-O-ethyl 7a-O-methyl (3S,6R,7R,7aS)-3-acetyl-3-methyl-5-oxo-7-(trifluoromethyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate.

Molecular Properties

Compound Name6-O-ethyl 7a-O-methyl (3S,6R,7R,7aS)-3-acetyl-3-methyl-5-oxo-7-(trifluoromethyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate
PubChem CID53497336
Molecular FormulaC15H18F3NO7
Molecular Weight381.30 g/mol
Exact Mass381.10
IUPAC Name6-O-ethyl 7a-O-methyl (3S,6R,7R,7aS)-3-acetyl-3-methyl-5-oxo-7-(trifluoromethyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate
SMILESCCOC(=O)[C@H]1C(=O)N2[C@](C)(C(C)=O)OC[C@]2(C(=O)OC)[C@@H]1C(F)(F)F
InChIInChI=1S/C15H18F3NO7/c1-5-25-11(22)8-9(15(16,17)18)14(12(23)24-4)6-26-13(3,7(2)20)19(14)10(8)21/h8-9H,5-6H2,1-4H3/t8-,9-,13+,14-/m1/s1
InChIKeyVRYLHVSSMLSAFK-NHPAQXRMSA-N
XLogP0.43
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-O-ethyl 7a-O-methyl (3S,6R,7R,7aS)-3-acetyl-3-methyl-5-oxo-7-(trifluoromethyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate with MolForge

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Related Compounds

dimethyl (3S,6S,7aS)-3-acetyl-3-methyl-5-oxo-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate
CID 53497198
trimethyl (3S,6R,7R,7aS)-3-acetyl-3-methyl-5-oxo-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7,7a-tricarboxylate
CID 53497337
dimethyl (3R,6R,7aR)-3-acetyl-3-methyl-5-oxo-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate
CID 53497339

Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 7a-O-methyl (3S,6R,7R,7aS)-3-acetyl-3-methyl-5-oxo-7-(trifluoromethyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate?
The IUPAC name of 6-O-ethyl 7a-O-methyl (3S,6R,7R,7aS)-3-acetyl-3-methyl-5-oxo-7-(trifluoromethyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate (CID 53497336) is 6-O-ethyl 7a-O-methyl (3S,6R,7R,7aS)-3-acetyl-3-methyl-5-oxo-7-(trifluoromethyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate.
What is the SMILES notation for 6-O-ethyl 7a-O-methyl (3S,6R,7R,7aS)-3-acetyl-3-methyl-5-oxo-7-(trifluoromethyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate?
The canonical SMILES for 6-O-ethyl 7a-O-methyl (3S,6R,7R,7aS)-3-acetyl-3-methyl-5-oxo-7-(trifluoromethyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate is CCOC(=O)[C@H]1C(=O)N2[C@](C)(C(C)=O)OC[C@]2(C(=O)OC)[C@@H]1C(F)(F)F.
What is the InChIKey of 6-O-ethyl 7a-O-methyl (3S,6R,7R,7aS)-3-acetyl-3-methyl-5-oxo-7-(trifluoromethyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate?
The InChIKey is VRYLHVSSMLSAFK-NHPAQXRMSA-N. The full InChI is InChI=1S/C15H18F3NO7/c1-5-25-11(22)8-9(15(16,17)18)14(12(23)24-4)6-26-13(3,7(2)20)19(14)10(8)21/h8-9H,5-6H2,1-4H3/t8-,9-,13+,14-/m1/s1.
What are the key properties of 6-O-ethyl 7a-O-methyl (3S,6R,7R,7aS)-3-acetyl-3-methyl-5-oxo-7-(trifluoromethyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate?
6-O-ethyl 7a-O-methyl (3S,6R,7R,7aS)-3-acetyl-3-methyl-5-oxo-7-(trifluoromethyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate has a molecular weight of 381.30 g/mol, XLogP of 0.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethyl 7a-O-methyl (3S,6R,7R,7aS)-3-acetyl-3-methyl-5-oxo-7-(trifluoromethyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate is sourced from PubChem (CID 53497336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).