tert-butyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidine-1-carboxylate

C37H46F2N2O7 — CID 68505109

About tert-butyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidine-1-carboxylate

tert-butyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidine-1-carboxylate (PubChem CID 68505109) has the molecular formula C37H46F2N2O7 and a molecular weight of 668.78 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidine-1-carboxylate
• PubChem CID: 68505109
• Molecular Formula: C37H46F2N2O7
• Molecular Weight: 668.78 g/mol
• Exact Mass: 668.33
• IUPAC Name: tert-butyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidine-1-carboxylate
• SMILES: CC(=O)NCCc1ccc(F)cc1OCCOC1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCCOc2cccc(F)c2)cc1
• InChI: InChI=1S/C37H46F2N2O7/c1-26(42)40-17-15-28-9-12-30(39)24-34(28)46-21-22-47-35-25-41(36(43)48-37(2,3)4)18-16-33(35)27-10-13-31(14-11-27)44-19-6-20-45-32-8-5-7-29(38)23-32/h5,7-14,23-24,33,35H,6,15-22,25H2,1-4H3,(H,40,42)
• InChIKey: OEOQTLHEIGSFNM-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 95.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.78
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidine-1-carboxylate (CID 68505109) is tert-butyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidine-1-carboxylate is CC(=O)NCCc1ccc(F)cc1OCCOC1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCCOc2cccc(F)c2)cc1.

What is the InChIKey of tert-butyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidine-1-carboxylate?

The InChIKey is OEOQTLHEIGSFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46F2N2O7/c1-26(42)40-17-15-28-9-12-30(39)24-34(28)46-21-22-47-35-25-41(36(43)48-37(2,3)4)18-16-33(35)27-10-13-31(14-11-27)44-19-6-20-45-32-8-5-7-29(38)23-32/h5,7-14,23-24,33,35H,6,15-22,25H2,1-4H3,(H,40,42).

What are the key properties of tert-butyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidine-1-carboxylate?

tert-butyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidine-1-carboxylate has a molecular weight of 668.78 g/mol, XLogP of 6.68, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 68505109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).