tert-butyl 2-[4-[3-[(5-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(2R)-2-hydroxy-3-methoxypropoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylate

C43H54FNO10 — CID 54420221

About tert-butyl 2-[4-[3-[(5-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(2R)-2-hydroxy-3-methoxypropoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylate

tert-butyl 2-[4-[3-[(5-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(2R)-2-hydroxy-3-methoxypropoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylate (PubChem CID 54420221) has the molecular formula C43H54FNO10 and a molecular weight of 763.90 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-[(5-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(2R)-2-hydroxy-3-methoxypropoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[3-[(5-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(2R)-2-hydroxy-3-methoxypropoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylate
• PubChem CID: 54420221
• Molecular Formula: C43H54FNO10
• Molecular Weight: 763.90 g/mol
• Exact Mass: 763.37
• IUPAC Name: tert-butyl 2-[4-[3-[(5-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(2R)-2-hydroxy-3-methoxypropoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylate
• SMILES: COC[C@@H](O)COC1CC(OCc2cc(OC)c3ccccc3c2)CN(C(=O)OC(C)(C)C)C1c1ccc(OCCCOCc2cc(F)ccc2OC)cc1
• InChI: InChI=1S/C43H54FNO10/c1-43(2,3)55-42(47)45-24-36(53-25-29-20-31-10-7-8-11-37(31)39(21-29)50-6)23-40(54-28-34(46)27-48-4)41(45)30-12-15-35(16-13-30)52-19-9-18-51-26-32-22-33(44)14-17-38(32)49-5/h7-8,10-17,20-22,34,36,40-41,46H,9,18-19,23-28H2,1-6H3/t34-,36?,40?,41?/m1/s1
• InChIKey: WAGSMRUOLVZANP-OIXLLWRISA-N
• XLogP: 7.64
• TPSA: 114.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.90
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[3-[(5-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(2R)-2-hydroxy-3-methoxypropoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[4-[3-[(5-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(2R)-2-hydroxy-3-methoxypropoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylate (CID 54420221) is tert-butyl 2-[4-[3-[(5-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(2R)-2-hydroxy-3-methoxypropoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 2-[4-[3-[(5-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(2R)-2-hydroxy-3-methoxypropoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylate is COC[C@@H](O)COC1CC(OCc2cc(OC)c3ccccc3c2)CN(C(=O)OC(C)(C)C)C1c1ccc(OCCCOCc2cc(F)ccc2OC)cc1.

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

The InChIKey is WAGSMRUOLVZANP-OIXLLWRISA-N. The full InChI is InChI=1S/C43H54FNO10/c1-43(2,3)55-42(47)45-24-36(53-25-29-20-31-10-7-8-11-37(31)39(21-29)50-6)23-40(54-28-34(46)27-48-4)41(45)30-12-15-35(16-13-30)52-19-9-18-51-26-32-22-33(44)14-17-38(32)49-5/h7-8,10-17,20-22,34,36,40-41,46H,9,18-19,23-28H2,1-6H3/t34-,36?,40?,41?/m1/s1.

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

tert-butyl 2-[4-[3-[(5-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(2R)-2-hydroxy-3-methoxypropoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylate has a molecular weight of 763.90 g/mol, XLogP of 7.64, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[3-[(5-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(2R)-2-hydroxy-3-methoxypropoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 54420221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).