tert-butyl N-[2-[2-[2-[[2-(4-diethoxyphosphoryloxyphenyl)-2-fluoroacetyl]amino]ethoxy]ethoxy]ethyl]carbamate

C23H38FN2O9P — CID 101233220

About tert-butyl N-[2-[2-[2-[[2-(4-diethoxyphosphoryloxyphenyl)-2-fluoroacetyl]amino]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[[2-(4-diethoxyphosphoryloxyphenyl)-2-fluoroacetyl]amino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 101233220) has the molecular formula C23H38FN2O9P and a molecular weight of 536.53 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[[2-(4-diethoxyphosphoryloxyphenyl)-2-fluoroacetyl]amino]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[[2-(4-diethoxyphosphoryloxyphenyl)-2-fluoroacetyl]amino]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 101233220
• Molecular Formula: C23H38FN2O9P
• Molecular Weight: 536.53 g/mol
• Exact Mass: 536.23
• IUPAC Name: tert-butyl N-[2-[2-[2-[[2-(4-diethoxyphosphoryloxyphenyl)-2-fluoroacetyl]amino]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CCOP(=O)(OCC)Oc1ccc(C(F)C(=O)NCCOCCOCCNC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C23H38FN2O9P/c1-6-32-36(29,33-7-2)35-19-10-8-18(9-11-19)20(24)21(27)25-12-14-30-16-17-31-15-13-26-22(28)34-23(3,4)5/h8-11,20H,6-7,12-17H2,1-5H3,(H,25,27)(H,26,28)
• InChIKey: ROSRHZNMJVMBPM-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 130.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.53
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[[2-(4-diethoxyphosphoryloxyphenyl)-2-fluoroacetyl]amino]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[[2-(4-diethoxyphosphoryloxyphenyl)-2-fluoroacetyl]amino]ethoxy]ethoxy]ethyl]carbamate (CID 101233220) is tert-butyl N-[2-[2-[2-[[2-(4-diethoxyphosphoryloxyphenyl)-2-fluoroacetyl]amino]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[[2-(4-diethoxyphosphoryloxyphenyl)-2-fluoroacetyl]amino]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[[2-(4-diethoxyphosphoryloxyphenyl)-2-fluoroacetyl]amino]ethoxy]ethoxy]ethyl]carbamate is CCOP(=O)(OCC)Oc1ccc(C(F)C(=O)NCCOCCOCCNC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[2-[2-[2-[[2-(4-diethoxyphosphoryloxyphenyl)-2-fluoroacetyl]amino]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is ROSRHZNMJVMBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38FN2O9P/c1-6-32-36(29,33-7-2)35-19-10-8-18(9-11-19)20(24)21(27)25-12-14-30-16-17-31-15-13-26-22(28)34-23(3,4)5/h8-11,20H,6-7,12-17H2,1-5H3,(H,25,27)(H,26,28).

What are the key properties of tert-butyl N-[2-[2-[2-[[2-(4-diethoxyphosphoryloxyphenyl)-2-fluoroacetyl]amino]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[[2-(4-diethoxyphosphoryloxyphenyl)-2-fluoroacetyl]amino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 536.53 g/mol, XLogP of 3.93, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[[2-(4-diethoxyphosphoryloxyphenyl)-2-fluoroacetyl]amino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 101233220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).