4-(2-amino-2-oxoethoxy)carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid

C30H27FN4O6 — CID 25127373

About 4-(2-amino-2-oxoethoxy)carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid

4-(2-amino-2-oxoethoxy)carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 25127373) has the molecular formula C30H27FN4O6 and a molecular weight of 558.57 g/mol. Its IUPAC name is 4-(2-amino-2-oxoethoxy)carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-(2-amino-2-oxoethoxy)carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 25127373
• Molecular Formula: C30H27FN4O6
• Molecular Weight: 558.57 g/mol
• Exact Mass: 558.19
• IUPAC Name: 4-(2-amino-2-oxoethoxy)carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
• SMILES: NC(=O)COC(=O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1
• InChI: InChI=1S/C30H27FN4O6/c31-24-16-22(10-11-23(24)20-4-2-1-3-5-20)27-33-26(34-41-27)21-8-6-19(7-9-21)17-35-14-12-30(13-15-35,28(37)38)29(39)40-18-25(32)36/h1-11,16H,12-15,17-18H2,(H2,32,36)(H,37,38)
• InChIKey: LULUEFQYWHBMPO-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 148.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.57
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-oxoethoxy)carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-(2-amino-2-oxoethoxy)carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (CID 25127373) is 4-(2-amino-2-oxoethoxy)carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-(2-amino-2-oxoethoxy)carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?

The canonical SMILES for 4-(2-amino-2-oxoethoxy)carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid is NC(=O)COC(=O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1.

What is the InChIKey of 4-(2-amino-2-oxoethoxy)carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?

The InChIKey is LULUEFQYWHBMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O6/c31-24-16-22(10-11-23(24)20-4-2-1-3-5-20)27-33-26(34-41-27)21-8-6-19(7-9-21)17-35-14-12-30(13-15-35,28(37)38)29(39)40-18-25(32)36/h1-11,16H,12-15,17-18H2,(H2,32,36)(H,37,38).

What are the key properties of 4-(2-amino-2-oxoethoxy)carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?

4-(2-amino-2-oxoethoxy)carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 558.57 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-amino-2-oxoethoxy)carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 25127373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).