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

C31H34F3N3O7 — CID 134864676

IUPACethyl (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
SMILESCCOC(=O)[C@]1(Cc2ccc(C3(C(F)(F)F)N=N3)cc2OC)C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C31H34F3N3O7/c1-6-42-27(40)29(16-19-12-13-20(14-23(19)41-5)30(35-36-30)31(32,33)34)21(15-24(38)44-28(2,3)4)22-17-43-25(37(22)26(29)39)18-10-8-7-9-11-18/h7-14,21-22,25H,6,15-17H2,1-5H3/t21-,22-,25-,29+/m1/s1
InChIKeyUDTAFRBCOOHAML-DRWZAVBLSA-N
MW617.62 g/mol
LogP5.26
Rot. Bonds9

About 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

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 (PubChem CID 134864676) has the molecular formula C31H34F3N3O7 and a molecular weight of 617.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID134864676
Molecular FormulaC31H34F3N3O7
Molecular Weight617.62 g/mol
Exact Mass617.23
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@]1(Cc2ccc(C3(C(F)(F)F)N=N3)cc2OC)C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C31H34F3N3O7/c1-6-42-27(40)29(16-19-12-13-20(14-23(19)41-5)30(35-36-30)31(32,33)34)21(15-24(38)44-28(2,3)4)22-17-43-25(37(22)26(29)39)18-10-8-7-9-11-18/h7-14,21-22,25H,6,15-17H2,1-5H3/t21-,22-,25-,29+/m1/s1
InChIKeyUDTAFRBCOOHAML-DRWZAVBLSA-N
XLogP5.26
TPSA116.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.62
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

dimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-5-oxopyrrolidine-2,4-dicarboxylate
CID 134864670
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
ethyl (3R,6R,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 11800424
prop-2-enyl (3R,6S,7aS)-6-benzyl-3-(4-methoxyphenyl)-5-oxo-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 23919681
ethyl (3R,6R,7S,7aS)-6-(3-methoxyphenyl)-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 10648910
ethyl (3R,6S,7S,7aS)-6-(3-methoxyphenyl)-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 10815095
ethyl (3R,6R,7S,7aS)-6-(2-methoxyphenyl)-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 21633416
ethyl (3R,6S,7S,7aS)-6-(2-methoxyphenyl)-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 21633417
ethyl (3R,6R,7S,7aS)-6-(4-methoxyphenyl)-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 101081566
ethyl (3R,6S,7S,7aS)-6-(4-methoxyphenyl)-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 101081568
ethyl (3R,7S,7aS)-6-(4-methoxyphenyl)-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 101939287
ethyl (3R,7S,7aS)-6-(2-methoxyphenyl)-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 101939288

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@]1(Cc2ccc(C3(C(F)(F)F)N=N3)cc2OC)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)-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?
The InChIKey is UDTAFRBCOOHAML-DRWZAVBLSA-N. The full InChI is InChI=1S/C31H34F3N3O7/c1-6-42-27(40)29(16-19-12-13-20(14-23(19)41-5)30(35-36-30)31(32,33)34)21(15-24(38)44-28(2,3)4)22-17-43-25(37(22)26(29)39)18-10-8-7-9-11-18/h7-14,21-22,25H,6,15-17H2,1-5H3/t21-,22-,25-,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 617.62 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134864676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).