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

C35H41FN2O7 — CID 23777543

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

tert-butyl 3-[(4R,5R)-4-[2-(2-fluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23777543) has the molecular formula C35H41FN2O7 and a molecular weight of 620.72 g/mol. Its IUPAC name is tert-butyl 3-[(4R,5R)-4-[2-(2-fluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4R,5R)-4-[2-(2-fluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23777543
• Molecular Formula: C35H41FN2O7
• Molecular Weight: 620.72 g/mol
• Exact Mass: 620.29
• IUPAC Name: tert-butyl 3-[(4R,5R)-4-[2-(2-fluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate
• SMILES: COc1cccc([C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(CCC(=O)OC(C)(C)C)C(=O)NCCc2ccccc2F)c1
• InChI: InChI=1S/C35H41FN2O7/c1-34(2,3)45-30(40)17-19-35(33(41)37-20-18-24-9-5-6-12-29(24)36)31(26-10-7-11-28(23-26)42-4)44-32(38-35)25-13-15-27(16-14-25)43-22-8-21-39/h5-7,9-16,23,31,39H,8,17-22H2,1-4H3,(H,37,41)/t31-,35-/m1/s1
• InChIKey: JJBKUOFMEMCBSE-CYEXUTLASA-N
• XLogP: 5.33
• TPSA: 115.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.72
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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,5R)-4-[2-(2-fluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4R,5R)-4-[2-(2-fluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate (CID 23777543) is tert-butyl 3-[(4R,5R)-4-[2-(2-fluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate.

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

The canonical SMILES for tert-butyl 3-[(4R,5R)-4-[2-(2-fluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate is COc1cccc([C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(CCC(=O)OC(C)(C)C)C(=O)NCCc2ccccc2F)c1.

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

The InChIKey is JJBKUOFMEMCBSE-CYEXUTLASA-N. The full InChI is InChI=1S/C35H41FN2O7/c1-34(2,3)45-30(40)17-19-35(33(41)37-20-18-24-9-5-6-12-29(24)36)31(26-10-7-11-28(23-26)42-4)44-32(38-35)25-13-15-27(16-14-25)43-22-8-21-39/h5-7,9-16,23,31,39H,8,17-22H2,1-4H3,(H,37,41)/t31-,35-/m1/s1.

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

tert-butyl 3-[(4R,5R)-4-[2-(2-fluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 620.72 g/mol, XLogP of 5.33, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4R,5R)-4-[2-(2-fluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23777543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).