tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-[2-(3-methylsulfonylpropyl)phenoxy]ethoxy]piperidine-1-carboxylate

C39H53NO9S — CID 68503699

About tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-[2-(3-methylsulfonylpropyl)phenoxy]ethoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-[2-(3-methylsulfonylpropyl)phenoxy]ethoxy]piperidine-1-carboxylate (PubChem CID 68503699) has the molecular formula C39H53NO9S and a molecular weight of 711.92 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-[2-(3-methylsulfonylpropyl)phenoxy]ethoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-[2-(3-methylsulfonylpropyl)phenoxy]ethoxy]piperidine-1-carboxylate
• PubChem CID: 68503699
• Molecular Formula: C39H53NO9S
• Molecular Weight: 711.92 g/mol
• Exact Mass: 711.34
• IUPAC Name: tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-[2-(3-methylsulfonylpropyl)phenoxy]ethoxy]piperidine-1-carboxylate
• SMILES: COc1ccccc1COCCCOc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2OCCOc2ccccc2CCCS(C)(=O)=O)cc1
• InChI: InChI=1S/C39H53NO9S/c1-39(2,3)49-38(41)40-22-21-34(37(28-40)48-26-25-47-36-16-9-6-12-31(36)14-10-27-50(5,42)43)30-17-19-33(20-18-30)46-24-11-23-45-29-32-13-7-8-15-35(32)44-4/h6-9,12-13,15-20,34,37H,10-11,14,21-29H2,1-5H3
• InChIKey: SEEFRGGAWMXFDE-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 109.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.92
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-[2-(3-methylsulfonylpropyl)phenoxy]ethoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-[2-(3-methylsulfonylpropyl)phenoxy]ethoxy]piperidine-1-carboxylate (CID 68503699) is tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-[2-(3-methylsulfonylpropyl)phenoxy]ethoxy]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-[2-(3-methylsulfonylpropyl)phenoxy]ethoxy]piperidine-1-carboxylate is COc1ccccc1COCCCOc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2OCCOc2ccccc2CCCS(C)(=O)=O)cc1.

What is the InChIKey of tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-[2-(3-methylsulfonylpropyl)phenoxy]ethoxy]piperidine-1-carboxylate?

The InChIKey is SEEFRGGAWMXFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53NO9S/c1-39(2,3)49-38(41)40-22-21-34(37(28-40)48-26-25-47-36-16-9-6-12-31(36)14-10-27-50(5,42)43)30-17-19-33(20-18-30)46-24-11-23-45-29-32-13-7-8-15-35(32)44-4/h6-9,12-13,15-20,34,37H,10-11,14,21-29H2,1-5H3.

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

tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-[2-(3-methylsulfonylpropyl)phenoxy]ethoxy]piperidine-1-carboxylate has a molecular weight of 711.92 g/mol, XLogP of 6.85, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-[2-(3-methylsulfonylpropyl)phenoxy]ethoxy]piperidine-1-carboxylate is sourced from PubChem (CID 68503699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).