1-[1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid

C24H27N3O3 — CID 10363916

About 1-[1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid

1-[1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid (PubChem CID 10363916) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid
• PubChem CID: 10363916
• Molecular Formula: C24H27N3O3
• Molecular Weight: 405.50 g/mol
• Exact Mass: 405.21
• IUPAC Name: 1-[1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid
• SMILES: CC(C)Cc1ccc(-c2nc(-c3ccc(C(C)N4CC(C(=O)O)C4)cc3)no2)cc1
• InChI: InChI=1S/C24H27N3O3/c1-15(2)12-17-4-6-20(7-5-17)23-25-22(26-30-23)19-10-8-18(9-11-19)16(3)27-13-21(14-27)24(28)29/h4-11,15-16,21H,12-14H2,1-3H3,(H,28,29)
• InChIKey: RSSDGGPBGSNRRA-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 79.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.50
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid (CID 10363916) is 1-[1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid.

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

The canonical SMILES for 1-[1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid is CC(C)Cc1ccc(-c2nc(-c3ccc(C(C)N4CC(C(=O)O)C4)cc3)no2)cc1.

What is the InChIKey of 1-[1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid?

The InChIKey is RSSDGGPBGSNRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-15(2)12-17-4-6-20(7-5-17)23-25-22(26-30-23)19-10-8-18(9-11-19)16(3)27-13-21(14-27)24(28)29/h4-11,15-16,21H,12-14H2,1-3H3,(H,28,29).

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

1-[1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid has a molecular weight of 405.50 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 10363916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).