6-methyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidine-3-carboxylic acid

C21H27N3O4 — CID 122114141

About 6-methyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidine-3-carboxylic acid

6-methyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidine-3-carboxylic acid (PubChem CID 122114141) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 6-methyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-methyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidine-3-carboxylic acid
• PubChem CID: 122114141
• Molecular Formula: C21H27N3O4
• Molecular Weight: 385.46 g/mol
• Exact Mass: 385.20
• IUPAC Name: 6-methyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidine-3-carboxylic acid
• SMILES: CC(C)c1ccc(-c2noc(CCC(=O)N3CC(C(=O)O)CCC3C)n2)cc1
• InChI: InChI=1S/C21H27N3O4/c1-13(2)15-6-8-16(9-7-15)20-22-18(28-23-20)10-11-19(25)24-12-17(21(26)27)5-4-14(24)3/h6-9,13-14,17H,4-5,10-12H2,1-3H3,(H,26,27)
• InChIKey: KQTDHDXDDGPDTM-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.46
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidine-3-carboxylic acid?

The IUPAC name of 6-methyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidine-3-carboxylic acid (CID 122114141) is 6-methyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidine-3-carboxylic acid.

What is the SMILES notation for 6-methyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidine-3-carboxylic acid?

The canonical SMILES for 6-methyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidine-3-carboxylic acid is CC(C)c1ccc(-c2noc(CCC(=O)N3CC(C(=O)O)CCC3C)n2)cc1.

What is the InChIKey of 6-methyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidine-3-carboxylic acid?

The InChIKey is KQTDHDXDDGPDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-13(2)15-6-8-16(9-7-15)20-22-18(28-23-20)10-11-19(25)24-12-17(21(26)27)5-4-14(24)3/h6-9,13-14,17H,4-5,10-12H2,1-3H3,(H,26,27).

What are the key properties of 6-methyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidine-3-carboxylic acid?

6-methyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidine-3-carboxylic acid has a molecular weight of 385.46 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122114141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).