tert-butyl (4R,5S)-5-[[[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-benzylamino]methyl]-2,2-dimethyl-4-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate

C33H42F3N3O10S — CID 89058983

About tert-butyl (4R,5S)-5-[[[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-benzylamino]methyl]-2,2-dimethyl-4-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4R,5S)-5-[[[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-benzylamino]methyl]-2,2-dimethyl-4-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 89058983) has the molecular formula C33H42F3N3O10S and a molecular weight of 729.77 g/mol. Its IUPAC name is tert-butyl (4R,5S)-5-[[[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-benzylamino]methyl]-2,2-dimethyl-4-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,5S)-5-[[[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-benzylamino]methyl]-2,2-dimethyl-4-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate
• PubChem CID: 89058983
• Molecular Formula: C33H42F3N3O10S
• Molecular Weight: 729.77 g/mol
• Exact Mass: 729.25
• IUPAC Name: tert-butyl (4R,5S)-5-[[[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-benzylamino]methyl]-2,2-dimethyl-4-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@H](Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2)[C@H](CN(Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)OC1(C)C
• InChI: InChI=1S/C33H42F3N3O10S/c1-31(2,3)48-30(41)39-25(17-21-11-13-23(14-12-21)49-50(42,43)33(34,35)36)26(47-32(39,4)5)19-38(18-22-9-7-6-8-10-22)37-29(40)46-27-20-45-28-24(27)15-16-44-28/h6-14,24-28H,15-20H2,1-5H3,(H,37,40)/t24-,25+,26-,27-,28+/m0/s1
• InChIKey: IUQOCBLOJMFZKM-IEAFHPEVSA-N
• XLogP: 5.10
• TPSA: 142.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.77
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5S)-5-[[[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-benzylamino]methyl]-2,2-dimethyl-4-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4R,5S)-5-[[[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-benzylamino]methyl]-2,2-dimethyl-4-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate (CID 89058983) is tert-butyl (4R,5S)-5-[[[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-benzylamino]methyl]-2,2-dimethyl-4-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4R,5S)-5-[[[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-benzylamino]methyl]-2,2-dimethyl-4-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4R,5S)-5-[[[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-benzylamino]methyl]-2,2-dimethyl-4-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2)[C@H](CN(Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)OC1(C)C.

What is the InChIKey of tert-butyl (4R,5S)-5-[[[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-benzylamino]methyl]-2,2-dimethyl-4-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate?

The InChIKey is IUQOCBLOJMFZKM-IEAFHPEVSA-N. The full InChI is InChI=1S/C33H42F3N3O10S/c1-31(2,3)48-30(41)39-25(17-21-11-13-23(14-12-21)49-50(42,43)33(34,35)36)26(47-32(39,4)5)19-38(18-22-9-7-6-8-10-22)37-29(40)46-27-20-45-28-24(27)15-16-44-28/h6-14,24-28H,15-20H2,1-5H3,(H,37,40)/t24-,25+,26-,27-,28+/m0/s1.

What are the key properties of tert-butyl (4R,5S)-5-[[[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-benzylamino]methyl]-2,2-dimethyl-4-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate?

tert-butyl (4R,5S)-5-[[[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-benzylamino]methyl]-2,2-dimethyl-4-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 729.77 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,5S)-5-[[[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-benzylamino]methyl]-2,2-dimethyl-4-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 89058983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).