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

C27H32F2N2O6 — CID 23835152

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

tert-butyl 3-[(4R)-4-[(2,5-difluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23835152) has the molecular formula C27H32F2N2O6 and a molecular weight of 518.56 g/mol. Its IUPAC name is tert-butyl 3-[(4R)-4-[(2,5-difluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4R)-4-[(2,5-difluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23835152
• Molecular Formula: C27H32F2N2O6
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.22
• IUPAC Name: tert-butyl 3-[(4R)-4-[(2,5-difluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CC[C@]1(C(=O)NCc2cc(F)ccc2F)COC(c2ccc(OCCCO)cc2)=N1
• InChI: InChI=1S/C27H32F2N2O6/c1-26(2,3)37-23(33)11-12-27(25(34)30-16-19-15-20(28)7-10-22(19)29)17-36-24(31-27)18-5-8-21(9-6-18)35-14-4-13-32/h5-10,15,32H,4,11-14,16-17H2,1-3H3,(H,30,34)/t27-/m1/s1
• InChIKey: YNBNALJKWXUEBI-HHHXNRCGSA-N
• XLogP: 3.68
• TPSA: 106.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	3.68
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-[(2,5-difluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4R)-4-[(2,5-difluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (CID 23835152) is tert-butyl 3-[(4R)-4-[(2,5-difluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

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

The canonical SMILES for tert-butyl 3-[(4R)-4-[(2,5-difluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is CC(C)(C)OC(=O)CC[C@]1(C(=O)NCc2cc(F)ccc2F)COC(c2ccc(OCCCO)cc2)=N1.

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

The InChIKey is YNBNALJKWXUEBI-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H32F2N2O6/c1-26(2,3)37-23(33)11-12-27(25(34)30-16-19-15-20(28)7-10-22(19)29)17-36-24(31-27)18-5-8-21(9-6-18)35-14-4-13-32/h5-10,15,32H,4,11-14,16-17H2,1-3H3,(H,30,34)/t27-/m1/s1.

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

tert-butyl 3-[(4R)-4-[(2,5-difluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 518.56 g/mol, XLogP of 3.68, 11 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-[(2,5-difluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23835152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).