tert-butyl N-[3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate

C29H33BrN2O4 — CID 167437109

About tert-butyl N-[3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate

tert-butyl N-[3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate (PubChem CID 167437109) has the molecular formula C29H33BrN2O4 and a molecular weight of 553.50 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate
• PubChem CID: 167437109
• Molecular Formula: C29H33BrN2O4
• Molecular Weight: 553.50 g/mol
• Exact Mass: 552.16
• IUPAC Name: tert-butyl N-[3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CC(Oc2ccc(C(C)(C)c3ccc(Oc4ccnc(Br)c4)cc3)cc2)C1
• InChI: InChI=1S/C29H33BrN2O4/c1-28(2,3)36-27(33)32-21-16-25(17-21)35-23-12-8-20(9-13-23)29(4,5)19-6-10-22(11-7-19)34-24-14-15-31-26(30)18-24/h6-15,18,21,25H,16-17H2,1-5H3,(H,32,33)
• InChIKey: TUAPXTFYAVTLQF-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.50
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate (CID 167437109) is tert-butyl N-[3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1CC(Oc2ccc(C(C)(C)c3ccc(Oc4ccnc(Br)c4)cc3)cc2)C1.

What is the InChIKey of tert-butyl N-[3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate?

The InChIKey is TUAPXTFYAVTLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN2O4/c1-28(2,3)36-27(33)32-21-16-25(17-21)35-23-12-8-20(9-13-23)29(4,5)19-6-10-22(11-7-19)34-24-14-15-31-26(30)18-24/h6-15,18,21,25H,16-17H2,1-5H3,(H,32,33).

What are the key properties of tert-butyl N-[3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate?

tert-butyl N-[3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate has a molecular weight of 553.50 g/mol, XLogP of 7.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate is sourced from PubChem (CID 167437109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).