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

C33H32FN3O7 — CID 25128028

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

4-(butanoyloxymethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 25128028) has the molecular formula C33H32FN3O7 and a molecular weight of 601.63 g/mol. Its IUPAC name is 4-(butanoyloxymethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-(butanoyloxymethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 25128028
• Molecular Formula: C33H32FN3O7
• Molecular Weight: 601.63 g/mol
• Exact Mass: 601.22
• IUPAC Name: 4-(butanoyloxymethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
• SMILES: CCCC(=O)OCOC(=O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1
• InChI: InChI=1S/C33H32FN3O7/c1-2-6-28(38)42-21-43-32(41)33(31(39)40)15-17-37(18-16-33)20-22-9-11-24(12-10-22)29-35-30(44-36-29)25-13-14-26(27(34)19-25)23-7-4-3-5-8-23/h3-5,7-14,19H,2,6,15-18,20-21H2,1H3,(H,39,40)
• InChIKey: ZCEZRRXHCUSPLW-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 132.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.63
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(butanoyloxymethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (CID 25128028) is 4-(butanoyloxymethoxycarbonyl)-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-(butanoyloxymethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?

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

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

The InChIKey is ZCEZRRXHCUSPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O7/c1-2-6-28(38)42-21-43-32(41)33(31(39)40)15-17-37(18-16-33)20-22-9-11-24(12-10-22)29-35-30(44-36-29)25-13-14-26(27(34)19-25)23-7-4-3-5-8-23/h3-5,7-14,19H,2,6,15-18,20-21H2,1H3,(H,39,40).

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

4-(butanoyloxymethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 601.63 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(butanoyloxymethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 25128028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).