tert-butyl 2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetate

C23H23F3INO3 — CID 58222158

About tert-butyl 2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetate

tert-butyl 2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetate (PubChem CID 58222158) has the molecular formula C23H23F3INO3 and a molecular weight of 545.34 g/mol. Its IUPAC name is tert-butyl 2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetate
• PubChem CID: 58222158
• Molecular Formula: C23H23F3INO3
• Molecular Weight: 545.34 g/mol
• Exact Mass: 545.07
• IUPAC Name: tert-butyl 2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetate
• SMILES: CC(C)(C)OC(=O)CC1CN(C(=O)c2ccc(F)c(F)c2Cc2ccc(I)cc2F)C1
• InChI: InChI=1S/C23H23F3INO3/c1-23(2,3)31-20(29)8-13-11-28(12-13)22(30)16-6-7-18(24)21(26)17(16)9-14-4-5-15(27)10-19(14)25/h4-7,10,13H,8-9,11-12H2,1-3H3
• InChIKey: HDPYSDBKGLECGK-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.34
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetate?

The IUPAC name of tert-butyl 2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetate (CID 58222158) is tert-butyl 2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetate.

What is the SMILES notation for tert-butyl 2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetate?

The canonical SMILES for tert-butyl 2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetate is CC(C)(C)OC(=O)CC1CN(C(=O)c2ccc(F)c(F)c2Cc2ccc(I)cc2F)C1.

What is the InChIKey of tert-butyl 2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetate?

The InChIKey is HDPYSDBKGLECGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3INO3/c1-23(2,3)31-20(29)8-13-11-28(12-13)22(30)16-6-7-18(24)21(26)17(16)9-14-4-5-15(27)10-19(14)25/h4-7,10,13H,8-9,11-12H2,1-3H3.

What are the key properties of tert-butyl 2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetate?

tert-butyl 2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetate has a molecular weight of 545.34 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetate is sourced from PubChem (CID 58222158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).