tert-butyl 3-[(4R,5R)-4-(9H-fluoren-9-ylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate

C40H42N2O7 — CID 23749320

About tert-butyl 3-[(4R,5R)-4-(9H-fluoren-9-ylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate

tert-butyl 3-[(4R,5R)-4-(9H-fluoren-9-ylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23749320) has the molecular formula C40H42N2O7 and a molecular weight of 662.78 g/mol. Its IUPAC name is tert-butyl 3-[(4R,5R)-4-(9H-fluoren-9-ylcarbamoyl)-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-(9H-fluoren-9-ylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23749320
• Molecular Formula: C40H42N2O7
• Molecular Weight: 662.78 g/mol
• Exact Mass: 662.30
• IUPAC Name: tert-butyl 3-[(4R,5R)-4-(9H-fluoren-9-ylcarbamoyl)-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)NC2c3ccccc3-c3ccccc32)c1
• InChI: InChI=1S/C40H42N2O7/c1-39(2,3)49-34(44)21-22-40(38(45)41-35-32-15-7-5-13-30(32)31-14-6-8-16-33(31)35)36(27-11-9-12-29(25-27)46-4)48-37(42-40)26-17-19-28(20-18-26)47-24-10-23-43/h5-9,11-20,25,35-36,43H,10,21-24H2,1-4H3,(H,41,45)/t36-,40-/m1/s1
• InChIKey: DFFYOCGXSONXPF-ATUKEALCSA-N
• XLogP: 6.72
• TPSA: 115.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.78
LogP ≤ 5	6.72
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-(9H-fluoren-9-ylcarbamoyl)-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-(9H-fluoren-9-ylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate (CID 23749320) is tert-butyl 3-[(4R,5R)-4-(9H-fluoren-9-ylcarbamoyl)-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-(9H-fluoren-9-ylcarbamoyl)-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-(9H-fluoren-9-ylcarbamoyl)-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)NC2c3ccccc3-c3ccccc32)c1.

What is the InChIKey of tert-butyl 3-[(4R,5R)-4-(9H-fluoren-9-ylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate?

The InChIKey is DFFYOCGXSONXPF-ATUKEALCSA-N. The full InChI is InChI=1S/C40H42N2O7/c1-39(2,3)49-34(44)21-22-40(38(45)41-35-32-15-7-5-13-30(32)31-14-6-8-16-33(31)35)36(27-11-9-12-29(25-27)46-4)48-37(42-40)26-17-19-28(20-18-26)47-24-10-23-43/h5-9,11-20,25,35-36,43H,10,21-24H2,1-4H3,(H,41,45)/t36-,40-/m1/s1.

What are the key properties of tert-butyl 3-[(4R,5R)-4-(9H-fluoren-9-ylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate?

tert-butyl 3-[(4R,5R)-4-(9H-fluoren-9-ylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 662.78 g/mol, XLogP of 6.72, 12 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-(9H-fluoren-9-ylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23749320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).