tert-butyl 5-methoxy-13-oxospiro[11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaene-15,3'-azetidine]-1'-carboxylate

C21H23N5O4S — CID 170969667

About tert-butyl 5-methoxy-13-oxospiro[11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaene-15,3'-azetidine]-1'-carboxylate

tert-butyl 5-methoxy-13-oxospiro[11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaene-15,3'-azetidine]-1'-carboxylate (PubChem CID 170969667) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is tert-butyl 5-methoxy-13-oxospiro[11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaene-15,3'-azetidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-methoxy-13-oxospiro[11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaene-15,3'-azetidine]-1'-carboxylate
• PubChem CID: 170969667
• Molecular Formula: C21H23N5O4S
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.15
• IUPAC Name: tert-butyl 5-methoxy-13-oxospiro[11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaene-15,3'-azetidine]-1'-carboxylate
• SMILES: COc1cnc2c(ccc3sc4c(c32)NCC2(CN(C(=O)OC(C)(C)C)C2)NC4=O)n1
• InChI: InChI=1S/C21H23N5O4S/c1-20(2,3)30-19(28)26-9-21(10-26)8-23-16-14-12(31-17(16)18(27)25-21)6-5-11-15(14)22-7-13(24-11)29-4/h5-7,23H,8-10H2,1-4H3,(H,25,27)
• InChIKey: LWIPATODINNYPQ-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methoxy-13-oxospiro[11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaene-15,3'-azetidine]-1'-carboxylate?

The IUPAC name of tert-butyl 5-methoxy-13-oxospiro[11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaene-15,3'-azetidine]-1'-carboxylate (CID 170969667) is tert-butyl 5-methoxy-13-oxospiro[11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaene-15,3'-azetidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl 5-methoxy-13-oxospiro[11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaene-15,3'-azetidine]-1'-carboxylate?

The canonical SMILES for tert-butyl 5-methoxy-13-oxospiro[11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaene-15,3'-azetidine]-1'-carboxylate is COc1cnc2c(ccc3sc4c(c32)NCC2(CN(C(=O)OC(C)(C)C)C2)NC4=O)n1.

What is the InChIKey of tert-butyl 5-methoxy-13-oxospiro[11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaene-15,3'-azetidine]-1'-carboxylate?

The InChIKey is LWIPATODINNYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-20(2,3)30-19(28)26-9-21(10-26)8-23-16-14-12(31-17(16)18(27)25-21)6-5-11-15(14)22-7-13(24-11)29-4/h5-7,23H,8-10H2,1-4H3,(H,25,27).

What are the key properties of tert-butyl 5-methoxy-13-oxospiro[11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaene-15,3'-azetidine]-1'-carboxylate?

tert-butyl 5-methoxy-13-oxospiro[11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaene-15,3'-azetidine]-1'-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-methoxy-13-oxospiro[11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaene-15,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 170969667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).