tert-butyl 3-[(4R)-4-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate

C28H34F2N2O6 — CID 23835768

About tert-butyl 3-[(4R)-4-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate

tert-butyl 3-[(4R)-4-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23835768) has the molecular formula C28H34F2N2O6 and a molecular weight of 532.58 g/mol. Its IUPAC name is tert-butyl 3-[(4R)-4-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4R)-4-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23835768
• Molecular Formula: C28H34F2N2O6
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.24
• IUPAC Name: tert-butyl 3-[(4R)-4-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CC[C@]1(C(=O)NCCc2cc(F)cc(F)c2)COC(c2ccc(OCCCO)cc2)=N1
• InChI: InChI=1S/C28H34F2N2O6/c1-27(2,3)38-24(34)9-11-28(26(35)31-12-10-19-15-21(29)17-22(30)16-19)18-37-25(32-28)20-5-7-23(8-6-20)36-14-4-13-33/h5-8,15-17,33H,4,9-14,18H2,1-3H3,(H,31,35)/t28-/m1/s1
• InChIKey: TXGJDXHTQMURFH-MUUNZHRXSA-N
• XLogP: 3.72
• TPSA: 106.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4R)-4-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4R)-4-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (CID 23835768) is tert-butyl 3-[(4R)-4-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[(4R)-4-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The canonical SMILES for tert-butyl 3-[(4R)-4-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is CC(C)(C)OC(=O)CC[C@]1(C(=O)NCCc2cc(F)cc(F)c2)COC(c2ccc(OCCCO)cc2)=N1.

What is the InChIKey of tert-butyl 3-[(4R)-4-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The InChIKey is TXGJDXHTQMURFH-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H34F2N2O6/c1-27(2,3)38-24(34)9-11-28(26(35)31-12-10-19-15-21(29)17-22(30)16-19)18-37-25(32-28)20-5-7-23(8-6-20)36-14-4-13-33/h5-8,15-17,33H,4,9-14,18H2,1-3H3,(H,31,35)/t28-/m1/s1.

What are the key properties of tert-butyl 3-[(4R)-4-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

tert-butyl 3-[(4R)-4-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 532.58 g/mol, XLogP of 3.72, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4R)-4-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23835768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).