1-[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidine-3-carboxylic acid

C27H28N4O5 — CID 50925181

About 1-[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidine-3-carboxylic acid

1-[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 50925181) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is 1-[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 50925181
• Molecular Formula: C27H28N4O5
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.21
• IUPAC Name: 1-[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCc1c(-c2nc(-c3ccc(C(O)CN4CCC(C(=O)O)C4)cc3)no2)noc1-c1ccccc1
• InChI: InChI=1S/C27H28N4O5/c1-2-6-21-23(29-35-24(21)18-7-4-3-5-8-18)26-28-25(30-36-26)19-11-9-17(10-12-19)22(32)16-31-14-13-20(15-31)27(33)34/h3-5,7-12,20,22,32H,2,6,13-16H2,1H3,(H,33,34)
• InChIKey: FTIRVEBTARAWRH-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 125.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidine-3-carboxylic acid (CID 50925181) is 1-[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidine-3-carboxylic acid is CCCc1c(-c2nc(-c3ccc(C(O)CN4CCC(C(=O)O)C4)cc3)no2)noc1-c1ccccc1.

What is the InChIKey of 1-[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is FTIRVEBTARAWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-2-6-21-23(29-35-24(21)18-7-4-3-5-8-18)26-28-25(30-36-26)19-11-9-17(10-12-19)22(32)16-31-14-13-20(15-31)27(33)34/h3-5,7-12,20,22,32H,2,6,13-16H2,1H3,(H,33,34).

What are the key properties of 1-[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidine-3-carboxylic acid?

1-[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 488.54 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 50925181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).