4-O-tert-butyl 11-O-ethyl (5R)-13-(2,2-difluoroethyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate

C21H30F2N4O5 — CID 145435005

About 4-O-tert-butyl 11-O-ethyl (5R)-13-(2,2-difluoroethyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate

4-O-tert-butyl 11-O-ethyl (5R)-13-(2,2-difluoroethyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate (PubChem CID 145435005) has the molecular formula C21H30F2N4O5 and a molecular weight of 456.49 g/mol. Its IUPAC name is 4-O-tert-butyl 11-O-ethyl (5R)-13-(2,2-difluoroethyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-tert-butyl 11-O-ethyl (5R)-13-(2,2-difluoroethyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate
• PubChem CID: 145435005
• Molecular Formula: C21H30F2N4O5
• Molecular Weight: 456.49 g/mol
• Exact Mass: 456.22
• IUPAC Name: 4-O-tert-butyl 11-O-ethyl (5R)-13-(2,2-difluoroethyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate
• SMILES: CCOC(=O)C1CN(CC(F)F)C(=O)c2c3c(nn2C1)C[C@@H](C)N(C(=O)OC(C)(C)C)C3
• InChI: InChI=1S/C21H30F2N4O5/c1-6-31-19(29)13-8-25(11-16(22)23)18(28)17-14-10-26(20(30)32-21(3,4)5)12(2)7-15(14)24-27(17)9-13/h12-13,16H,6-11H2,1-5H3/t12-,13?/m1/s1
• InChIKey: IVKATYJUDJZVNJ-PZORYLMUSA-N
• XLogP: 2.46
• TPSA: 93.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.49
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 11-O-ethyl (5R)-13-(2,2-difluoroethyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate?

The IUPAC name of 4-O-tert-butyl 11-O-ethyl (5R)-13-(2,2-difluoroethyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate (CID 145435005) is 4-O-tert-butyl 11-O-ethyl (5R)-13-(2,2-difluoroethyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate.

What is the SMILES notation for 4-O-tert-butyl 11-O-ethyl (5R)-13-(2,2-difluoroethyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate?

The canonical SMILES for 4-O-tert-butyl 11-O-ethyl (5R)-13-(2,2-difluoroethyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate is CCOC(=O)C1CN(CC(F)F)C(=O)c2c3c(nn2C1)C[C@@H](C)N(C(=O)OC(C)(C)C)C3.

What is the InChIKey of 4-O-tert-butyl 11-O-ethyl (5R)-13-(2,2-difluoroethyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate?

The InChIKey is IVKATYJUDJZVNJ-PZORYLMUSA-N. The full InChI is InChI=1S/C21H30F2N4O5/c1-6-31-19(29)13-8-25(11-16(22)23)18(28)17-14-10-26(20(30)32-21(3,4)5)12(2)7-15(14)24-27(17)9-13/h12-13,16H,6-11H2,1-5H3/t12-,13?/m1/s1.

What are the key properties of 4-O-tert-butyl 11-O-ethyl (5R)-13-(2,2-difluoroethyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate?

4-O-tert-butyl 11-O-ethyl (5R)-13-(2,2-difluoroethyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate has a molecular weight of 456.49 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-tert-butyl 11-O-ethyl (5R)-13-(2,2-difluoroethyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate is sourced from PubChem (CID 145435005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).