ethyl (3R,6S,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-6-[4-(trifluoromethyl)phenyl]-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate

C28H30F3NO6 — CID 10744857

IUPACethyl (3R,6S,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-6-[4-(trifluoromethyl)phenyl]-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)[C@@]1(c2ccc(C(F)(F)F)cc2)C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C28H30F3NO6/c1-5-36-25(35)27(18-11-13-19(14-12-18)28(29,30)31)20(15-22(33)38-26(2,3)4)21-16-37-23(32(21)24(27)34)17-9-7-6-8-10-17/h6-14,20-21,23H,5,15-16H2,1-4H3/t20-,21-,23-,27-/m1/s1
InChIKeyOTQJHRKTLJYHKV-AERZDHHNSA-N
MW533.54 g/mol
LogP4.79
Rot. Bonds6

About ethyl (3R,6S,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-6-[4-(trifluoromethyl)phenyl]-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate

ethyl (3R,6S,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-6-[4-(trifluoromethyl)phenyl]-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate (PubChem CID 10744857) has the molecular formula C28H30F3NO6 and a molecular weight of 533.54 g/mol. Its IUPAC name is ethyl (3R,6S,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-6-[4-(trifluoromethyl)phenyl]-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Nameethyl (3R,6S,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-6-[4-(trifluoromethyl)phenyl]-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
PubChem CID10744857
Molecular FormulaC28H30F3NO6
Molecular Weight533.54 g/mol
Exact Mass533.20
IUPAC Nameethyl (3R,6S,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-6-[4-(trifluoromethyl)phenyl]-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)[C@@]1(c2ccc(C(F)(F)F)cc2)C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C28H30F3NO6/c1-5-36-25(35)27(18-11-13-19(14-12-18)28(29,30)31)20(15-22(33)38-26(2,3)4)21-16-37-23(32(21)24(27)34)17-9-7-6-8-10-17/h6-14,20-21,23H,5,15-16H2,1-4H3/t20-,21-,23-,27-/m1/s1
InChIKeyOTQJHRKTLJYHKV-AERZDHHNSA-N
XLogP4.79
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.54
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (3R,6S,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-6-[4-(trifluoromethyl)phenyl]-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate with MolForge

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Related Compounds

ethyl (3R,6S,7S,7aS)-6-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-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 134864676
ethyl (3R,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 395158
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
methyl (6R,7S,7aS)-6-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-7-(4-fluorophenyl)-3-oxohexahydro-1H-pyrrolizine-2-carboxylate
CID 24752719
methyl (6R,7S,7aS)-6-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-7-(4-fluorophenyl)-2-methyl-3-oxohexahydro-1H-pyrrolizine-2-carboxylate
CID 24752720
(6R,7S,7aS)-6-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-7-(4-fluorophenyl)-2-methyl-3-oxohexahydro-1H-pyrrolizine-2-carboxylic acid
CID 86627387
(6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylic acid
CID 87673264
methyl (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate
CID 89207982
methyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-5-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate
CID 90873345
methyl (6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate
CID 91393724
1-fluoro-4-methylbenzene;methyl 6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,7-dimethyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
CID 143517550
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

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,6S,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-6-[4-(trifluoromethyl)phenyl]-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The IUPAC name of ethyl (3R,6S,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-6-[4-(trifluoromethyl)phenyl]-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate (CID 10744857) is ethyl (3R,6S,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-6-[4-(trifluoromethyl)phenyl]-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate.
What is the SMILES notation for ethyl (3R,6S,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-6-[4-(trifluoromethyl)phenyl]-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The canonical SMILES for ethyl (3R,6S,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-6-[4-(trifluoromethyl)phenyl]-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate is CCOC(=O)[C@@]1(c2ccc(C(F)(F)F)cc2)C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1CC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (3R,6S,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-6-[4-(trifluoromethyl)phenyl]-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The InChIKey is OTQJHRKTLJYHKV-AERZDHHNSA-N. The full InChI is InChI=1S/C28H30F3NO6/c1-5-36-25(35)27(18-11-13-19(14-12-18)28(29,30)31)20(15-22(33)38-26(2,3)4)21-16-37-23(32(21)24(27)34)17-9-7-6-8-10-17/h6-14,20-21,23H,5,15-16H2,1-4H3/t20-,21-,23-,27-/m1/s1.
What are the key properties of ethyl (3R,6S,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-6-[4-(trifluoromethyl)phenyl]-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
ethyl (3R,6S,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-6-[4-(trifluoromethyl)phenyl]-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate has a molecular weight of 533.54 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,6S,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-6-[4-(trifluoromethyl)phenyl]-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 10744857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).