ethyl (3R,6R,7aS)-6-(2-cyano-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate

C19H16F6N2O4 — CID 101390998

IUPACethyl (3R,6R,7aS)-6-(2-cyano-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)[C@@]1(C(C#N)(C(F)(F)F)C(F)(F)F)C[C@H]2CO[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C19H16F6N2O4/c1-2-30-15(29)16(17(10-26,18(20,21)22)19(23,24)25)8-12-9-31-13(27(12)14(16)28)11-6-4-3-5-7-11/h3-7,12-13H,2,8-9H2,1H3/t12-,13+,16+/m0/s1
InChIKeyMGTVCIPEMJGIOO-WOSRLPQWSA-N
MW450.34 g/mol
LogP3.50
Rot. Bonds4

About ethyl (3R,6R,7aS)-6-(2-cyano-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate

ethyl (3R,6R,7aS)-6-(2-cyano-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate (PubChem CID 101390998) has the molecular formula C19H16F6N2O4 and a molecular weight of 450.34 g/mol. Its IUPAC name is ethyl (3R,6R,7aS)-6-(2-cyano-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Nameethyl (3R,6R,7aS)-6-(2-cyano-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
PubChem CID101390998
Molecular FormulaC19H16F6N2O4
Molecular Weight450.34 g/mol
Exact Mass450.10
IUPAC Nameethyl (3R,6R,7aS)-6-(2-cyano-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)[C@@]1(C(C#N)(C(F)(F)F)C(F)(F)F)C[C@H]2CO[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C19H16F6N2O4/c1-2-30-15(29)16(17(10-26,18(20,21)22)19(23,24)25)8-12-9-31-13(27(12)14(16)28)11-6-4-3-5-7-11/h3-7,12-13H,2,8-9H2,1H3/t12-,13+,16+/m0/s1
InChIKeyMGTVCIPEMJGIOO-WOSRLPQWSA-N
XLogP3.50
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (3R,6R,7aS)-6-(2-cyano-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,6R,7aS)-6-(2-cyano-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The IUPAC name of ethyl (3R,6R,7aS)-6-(2-cyano-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate (CID 101390998) is ethyl (3R,6R,7aS)-6-(2-cyano-1,1,1,3,3,3-hexafluoropropan-2-yl)-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,7aS)-6-(2-cyano-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The canonical SMILES for ethyl (3R,6R,7aS)-6-(2-cyano-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate is CCOC(=O)[C@@]1(C(C#N)(C(F)(F)F)C(F)(F)F)C[C@H]2CO[C@H](c3ccccc3)N2C1=O.
What is the InChIKey of ethyl (3R,6R,7aS)-6-(2-cyano-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The InChIKey is MGTVCIPEMJGIOO-WOSRLPQWSA-N. The full InChI is InChI=1S/C19H16F6N2O4/c1-2-30-15(29)16(17(10-26,18(20,21)22)19(23,24)25)8-12-9-31-13(27(12)14(16)28)11-6-4-3-5-7-11/h3-7,12-13H,2,8-9H2,1H3/t12-,13+,16+/m0/s1.
What are the key properties of ethyl (3R,6R,7aS)-6-(2-cyano-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
ethyl (3R,6R,7aS)-6-(2-cyano-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate has a molecular weight of 450.34 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,6R,7aS)-6-(2-cyano-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 101390998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).