3-methyl-1-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-3-carboxylic acid

C27H32N2O4 — CID 69171880

About 3-methyl-1-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-3-carboxylic acid

3-methyl-1-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-3-carboxylic acid (PubChem CID 69171880) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 3-methyl-1-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-methyl-1-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-3-carboxylic acid
• PubChem CID: 69171880
• Molecular Formula: C27H32N2O4
• Molecular Weight: 448.56 g/mol
• Exact Mass: 448.24
• IUPAC Name: 3-methyl-1-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-3-carboxylic acid
• SMILES: Cc1ccc(-c2nc(CCOc3cccc(CN4CCCC(C)(C(=O)O)C4)c3)c(C)o2)cc1
• InChI: InChI=1S/C27H32N2O4/c1-19-8-10-22(11-9-19)25-28-24(20(2)33-25)12-15-32-23-7-4-6-21(16-23)17-29-14-5-13-27(3,18-29)26(30)31/h4,6-11,16H,5,12-15,17-18H2,1-3H3,(H,30,31)
• InChIKey: AXXMOOGXNWXGTE-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 75.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.56
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-3-carboxylic acid?

The IUPAC name of 3-methyl-1-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-3-carboxylic acid (CID 69171880) is 3-methyl-1-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-3-carboxylic acid.

What is the SMILES notation for 3-methyl-1-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-3-carboxylic acid?

The canonical SMILES for 3-methyl-1-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-3-carboxylic acid is Cc1ccc(-c2nc(CCOc3cccc(CN4CCCC(C)(C(=O)O)C4)c3)c(C)o2)cc1.

What is the InChIKey of 3-methyl-1-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-3-carboxylic acid?

The InChIKey is AXXMOOGXNWXGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-19-8-10-22(11-9-19)25-28-24(20(2)33-25)12-15-32-23-7-4-6-21(16-23)17-29-14-5-13-27(3,18-29)26(30)31/h4,6-11,16H,5,12-15,17-18H2,1-3H3,(H,30,31).

What are the key properties of 3-methyl-1-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-3-carboxylic acid?

3-methyl-1-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 448.56 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 69171880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).