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

C32H41Cl2N3O7 — CID 23807247

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

tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(2-morpholin-4-ylethylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23807247) has the molecular formula C32H41Cl2N3O7 and a molecular weight of 650.60 g/mol. Its IUPAC name is tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(2-morpholin-4-ylethylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(2-morpholin-4-ylethylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23807247
• Molecular Formula: C32H41Cl2N3O7
• Molecular Weight: 650.60 g/mol
• Exact Mass: 649.23
• IUPAC Name: tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(2-morpholin-4-ylethylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CC[C@@]1(C(=O)NCCN2CCOCC2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C32H41Cl2N3O7/c1-31(2,3)44-27(39)11-12-32(30(40)35-13-14-37-15-19-41-20-16-37)28(25-10-7-23(33)21-26(25)34)43-29(36-32)22-5-8-24(9-6-22)42-18-4-17-38/h5-10,21,28,38H,4,11-20H2,1-3H3,(H,35,40)/t28-,32-/m1/s1
• InChIKey: PDEGMQGVNMEWEY-AKGWNBJDSA-N
• XLogP: 4.58
• TPSA: 118.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.60
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(2-morpholin-4-ylethylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(2-morpholin-4-ylethylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate (CID 23807247) is tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(2-morpholin-4-ylethylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate.

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

The canonical SMILES for tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(2-morpholin-4-ylethylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate is CC(C)(C)OC(=O)CC[C@@]1(C(=O)NCCN2CCOCC2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is PDEGMQGVNMEWEY-AKGWNBJDSA-N. The full InChI is InChI=1S/C32H41Cl2N3O7/c1-31(2,3)44-27(39)11-12-32(30(40)35-13-14-37-15-19-41-20-16-37)28(25-10-7-23(33)21-26(25)34)43-29(36-32)22-5-8-24(9-6-22)42-18-4-17-38/h5-10,21,28,38H,4,11-20H2,1-3H3,(H,35,40)/t28-,32-/m1/s1.

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

tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(2-morpholin-4-ylethylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 650.60 g/mol, XLogP of 4.58, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(2-morpholin-4-ylethylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23807247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).