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

C34H38N2O6 — CID 23778093

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

tert-butyl 3-[(4R,5R)-4-(9H-fluoren-9-ylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23778093) has the molecular formula C34H38N2O6 and a molecular weight of 570.69 g/mol. Its IUPAC name is tert-butyl 3-[(4R,5R)-4-(9H-fluoren-9-ylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-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-methyl-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23778093
• Molecular Formula: C34H38N2O6
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.27
• IUPAC Name: tert-butyl 3-[(4R,5R)-4-(9H-fluoren-9-ylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazol-4-yl]propanoate
• SMILES: C[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(CCC(=O)OC(C)(C)C)C(=O)NC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C34H38N2O6/c1-22-34(19-18-29(38)42-33(2,3)4,36-31(41-22)23-14-16-24(17-15-23)40-21-9-20-37)32(39)35-30-27-12-7-5-10-25(27)26-11-6-8-13-28(26)30/h5-8,10-17,22,30,37H,9,18-21H2,1-4H3,(H,35,39)/t22-,34-/m1/s1
• InChIKey: ZXVNFBQUDAALMX-GMWXTNTRSA-N
• XLogP: 5.36
• TPSA: 106.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	5.36
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,5R)-4-(9H-fluoren-9-ylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-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-methyl-5H-1,3-oxazol-4-yl]propanoate (CID 23778093) is tert-butyl 3-[(4R,5R)-4-(9H-fluoren-9-ylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-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-methyl-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-methyl-5H-1,3-oxazol-4-yl]propanoate is C[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(CCC(=O)OC(C)(C)C)C(=O)NC1c2ccccc2-c2ccccc21.

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

The InChIKey is ZXVNFBQUDAALMX-GMWXTNTRSA-N. The full InChI is InChI=1S/C34H38N2O6/c1-22-34(19-18-29(38)42-33(2,3)4,36-31(41-22)23-14-16-24(17-15-23)40-21-9-20-37)32(39)35-30-27-12-7-5-10-25(27)26-11-6-8-13-28(26)30/h5-8,10-17,22,30,37H,9,18-21H2,1-4H3,(H,35,39)/t22-,34-/m1/s1.

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

tert-butyl 3-[(4R,5R)-4-(9H-fluoren-9-ylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 570.69 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-methyl-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23778093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).