tert-butyl N-[2-[6-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propyl]-1,3-benzodioxol-5-yl]ethyl]carbamate

C23H36N4O7 — CID 57379270

About tert-butyl N-[2-[6-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propyl]-1,3-benzodioxol-5-yl]ethyl]carbamate

tert-butyl N-[2-[6-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propyl]-1,3-benzodioxol-5-yl]ethyl]carbamate (PubChem CID 57379270) has the molecular formula C23H36N4O7 and a molecular weight of 480.56 g/mol. Its IUPAC name is tert-butyl N-[2-[6-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propyl]-1,3-benzodioxol-5-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[6-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propyl]-1,3-benzodioxol-5-yl]ethyl]carbamate
• PubChem CID: 57379270
• Molecular Formula: C23H36N4O7
• Molecular Weight: 480.56 g/mol
• Exact Mass: 480.26
• IUPAC Name: tert-butyl N-[2-[6-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propyl]-1,3-benzodioxol-5-yl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCc1cc2c(cc1CCCOCCOCCOCCN=[N+]=[N-])OCO2
• InChI: InChI=1S/C23H36N4O7/c1-23(2,3)34-22(28)25-7-6-19-16-21-20(32-17-33-21)15-18(19)5-4-9-29-11-13-31-14-12-30-10-8-26-27-24/h15-16H,4-14,17H2,1-3H3,(H,25,28)
• InChIKey: GQOABADZFNUOPW-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 133.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.56
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propyl]-1,3-benzodioxol-5-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[6-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propyl]-1,3-benzodioxol-5-yl]ethyl]carbamate (CID 57379270) is tert-butyl N-[2-[6-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propyl]-1,3-benzodioxol-5-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[6-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propyl]-1,3-benzodioxol-5-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[6-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propyl]-1,3-benzodioxol-5-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cc2c(cc1CCCOCCOCCOCCN=[N+]=[N-])OCO2.

What is the InChIKey of tert-butyl N-[2-[6-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propyl]-1,3-benzodioxol-5-yl]ethyl]carbamate?

The InChIKey is GQOABADZFNUOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O7/c1-23(2,3)34-22(28)25-7-6-19-16-21-20(32-17-33-21)15-18(19)5-4-9-29-11-13-31-14-12-30-10-8-26-27-24/h15-16H,4-14,17H2,1-3H3,(H,25,28).

What are the key properties of tert-butyl N-[2-[6-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propyl]-1,3-benzodioxol-5-yl]ethyl]carbamate?

tert-butyl N-[2-[6-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propyl]-1,3-benzodioxol-5-yl]ethyl]carbamate has a molecular weight of 480.56 g/mol, XLogP of 3.78, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[6-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propyl]-1,3-benzodioxol-5-yl]ethyl]carbamate is sourced from PubChem (CID 57379270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).