tert-butyl N-[3-[5-(4-fluorophenyl)-1-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylimidazol-4-yl]phenyl]carbamate

C30H34FN3O5 — CID 22843811

About tert-butyl N-[3-[5-(4-fluorophenyl)-1-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylimidazol-4-yl]phenyl]carbamate

tert-butyl N-[3-[5-(4-fluorophenyl)-1-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylimidazol-4-yl]phenyl]carbamate (PubChem CID 22843811) has the molecular formula C30H34FN3O5 and a molecular weight of 535.62 g/mol. Its IUPAC name is tert-butyl N-[3-[5-(4-fluorophenyl)-1-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylimidazol-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[5-(4-fluorophenyl)-1-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylimidazol-4-yl]phenyl]carbamate
• PubChem CID: 22843811
• Molecular Formula: C30H34FN3O5
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.25
• IUPAC Name: tert-butyl N-[3-[5-(4-fluorophenyl)-1-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylimidazol-4-yl]phenyl]carbamate
• SMILES: CC(C)c1nc(-c2cccc(NC(=O)OC(C)(C)C)c2)c(-c2ccc(F)cc2)n1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
• InChI: InChI=1S/C30H34FN3O5/c1-18(2)28-33-26(20-7-6-8-22(15-20)32-29(37)39-30(3,4)5)27(19-9-11-21(31)12-10-19)34(28)14-13-24-16-23(35)17-25(36)38-24/h6-15,18,23-24,35H,16-17H2,1-5H3,(H,32,37)/b14-13+/t23-,24-/m1/s1
• InChIKey: FCRFPKZCWUBRJG-IDSBPIFPSA-N
• XLogP: 6.36
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-(4-fluorophenyl)-1-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylimidazol-4-yl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[3-[5-(4-fluorophenyl)-1-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylimidazol-4-yl]phenyl]carbamate (CID 22843811) is tert-butyl N-[3-[5-(4-fluorophenyl)-1-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylimidazol-4-yl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[5-(4-fluorophenyl)-1-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylimidazol-4-yl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[5-(4-fluorophenyl)-1-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylimidazol-4-yl]phenyl]carbamate is CC(C)c1nc(-c2cccc(NC(=O)OC(C)(C)C)c2)c(-c2ccc(F)cc2)n1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1.

What is the InChIKey of tert-butyl N-[3-[5-(4-fluorophenyl)-1-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylimidazol-4-yl]phenyl]carbamate?

The InChIKey is FCRFPKZCWUBRJG-IDSBPIFPSA-N. The full InChI is InChI=1S/C30H34FN3O5/c1-18(2)28-33-26(20-7-6-8-22(15-20)32-29(37)39-30(3,4)5)27(19-9-11-21(31)12-10-19)34(28)14-13-24-16-23(35)17-25(36)38-24/h6-15,18,23-24,35H,16-17H2,1-5H3,(H,32,37)/b14-13+/t23-,24-/m1/s1.

What are the key properties of tert-butyl N-[3-[5-(4-fluorophenyl)-1-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylimidazol-4-yl]phenyl]carbamate?

tert-butyl N-[3-[5-(4-fluorophenyl)-1-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylimidazol-4-yl]phenyl]carbamate has a molecular weight of 535.62 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[5-(4-fluorophenyl)-1-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylimidazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 22843811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).