tert-butyl 3-[[5-fluoro-2-(4-methoxybutanoylamino)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate

C39H51FN2O8 — CID 68503209

About tert-butyl 3-[[5-fluoro-2-(4-methoxybutanoylamino)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate

tert-butyl 3-[[5-fluoro-2-(4-methoxybutanoylamino)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate (PubChem CID 68503209) has the molecular formula C39H51FN2O8 and a molecular weight of 694.84 g/mol. Its IUPAC name is tert-butyl 3-[[5-fluoro-2-(4-methoxybutanoylamino)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[5-fluoro-2-(4-methoxybutanoylamino)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
• PubChem CID: 68503209
• Molecular Formula: C39H51FN2O8
• Molecular Weight: 694.84 g/mol
• Exact Mass: 694.36
• IUPAC Name: tert-butyl 3-[[5-fluoro-2-(4-methoxybutanoylamino)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
• SMILES: COCCCC(=O)Nc1ccc(F)cc1COC1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCCOCc2ccccc2OC)cc1
• InChI: InChI=1S/C39H51FN2O8/c1-39(2,3)50-38(44)42-20-19-33(36(25-42)49-27-30-24-31(40)15-18-34(30)41-37(43)12-8-21-45-4)28-13-16-32(17-14-28)48-23-9-22-47-26-29-10-6-7-11-35(29)46-5/h6-7,10-11,13-18,24,33,36H,8-9,12,19-23,25-27H2,1-5H3,(H,41,43)
• InChIKey: ILJOFLFQGGOTIH-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 104.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.84
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[[5-fluoro-2-(4-methoxybutanoylamino)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[5-fluoro-2-(4-methoxybutanoylamino)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate (CID 68503209) is tert-butyl 3-[[5-fluoro-2-(4-methoxybutanoylamino)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[5-fluoro-2-(4-methoxybutanoylamino)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[5-fluoro-2-(4-methoxybutanoylamino)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate is COCCCC(=O)Nc1ccc(F)cc1COC1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCCOCc2ccccc2OC)cc1.

What is the InChIKey of tert-butyl 3-[[5-fluoro-2-(4-methoxybutanoylamino)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?

The InChIKey is ILJOFLFQGGOTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51FN2O8/c1-39(2,3)50-38(44)42-20-19-33(36(25-42)49-27-30-24-31(40)15-18-34(30)41-37(43)12-8-21-45-4)28-13-16-32(17-14-28)48-23-9-22-47-26-29-10-6-7-11-35(29)46-5/h6-7,10-11,13-18,24,33,36H,8-9,12,19-23,25-27H2,1-5H3,(H,41,43).

What are the key properties of tert-butyl 3-[[5-fluoro-2-(4-methoxybutanoylamino)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?

tert-butyl 3-[[5-fluoro-2-(4-methoxybutanoylamino)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate has a molecular weight of 694.84 g/mol, XLogP of 7.49, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[5-fluoro-2-(4-methoxybutanoylamino)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 68503209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).