tert-butyl-[3-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]propyl]carbamic acid

C25H30F3IN4O4 — CID 67051668

About tert-butyl-[3-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]propyl]carbamic acid

tert-butyl-[3-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]propyl]carbamic acid (PubChem CID 67051668) has the molecular formula C25H30F3IN4O4 and a molecular weight of 634.44 g/mol. Its IUPAC name is tert-butyl-[3-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]propyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[3-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]propyl]carbamic acid
• PubChem CID: 67051668
• Molecular Formula: C25H30F3IN4O4
• Molecular Weight: 634.44 g/mol
• Exact Mass: 634.13
• IUPAC Name: tert-butyl-[3-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]propyl]carbamic acid
• SMILES: CC(C)(C)N(CCCNCC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1)C(=O)O
• InChI: InChI=1S/C25H30F3IN4O4/c1-24(2,3)33(23(35)36)10-4-9-30-12-25(37)13-32(14-25)22(34)16-6-7-17(26)20(28)21(16)31-19-8-5-15(29)11-18(19)27/h5-8,11,30-31,37H,4,9-10,12-14H2,1-3H3,(H,35,36)
• InChIKey: RDGGTWFYRCMLIE-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 105.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.44
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]propyl]carbamic acid?

The IUPAC name of tert-butyl-[3-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]propyl]carbamic acid (CID 67051668) is tert-butyl-[3-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]propyl]carbamic acid.

What is the SMILES notation for tert-butyl-[3-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]propyl]carbamic acid?

The canonical SMILES for tert-butyl-[3-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]propyl]carbamic acid is CC(C)(C)N(CCCNCC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1)C(=O)O.

What is the InChIKey of tert-butyl-[3-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]propyl]carbamic acid?

The InChIKey is RDGGTWFYRCMLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3IN4O4/c1-24(2,3)33(23(35)36)10-4-9-30-12-25(37)13-32(14-25)22(34)16-6-7-17(26)20(28)21(16)31-19-8-5-15(29)11-18(19)27/h5-8,11,30-31,37H,4,9-10,12-14H2,1-3H3,(H,35,36).

What are the key properties of tert-butyl-[3-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]propyl]carbamic acid?

tert-butyl-[3-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]propyl]carbamic acid has a molecular weight of 634.44 g/mol, XLogP of 4.40, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[3-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]propyl]carbamic acid is sourced from PubChem (CID 67051668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).