4-methoxycarbonyl-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid

C27H31N3O5 — CID 25127693

About 4-methoxycarbonyl-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid

4-methoxycarbonyl-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 25127693) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is 4-methoxycarbonyl-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-methoxycarbonyl-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 25127693
• Molecular Formula: C27H31N3O5
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.23
• IUPAC Name: 4-methoxycarbonyl-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
• SMILES: COC(=O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(CC(C)C)cc4)n3)cc2)CC1
• InChI: InChI=1S/C27H31N3O5/c1-18(2)16-19-4-10-22(11-5-19)24-28-23(29-35-24)21-8-6-20(7-9-21)17-30-14-12-27(13-15-30,25(31)32)26(33)34-3/h4-11,18H,12-17H2,1-3H3,(H,31,32)
• InChIKey: RUCBOXQBIQBSNK-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 105.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-methoxycarbonyl-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (CID 25127693) is 4-methoxycarbonyl-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 4-methoxycarbonyl-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid is COC(=O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(CC(C)C)cc4)n3)cc2)CC1.

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

The InChIKey is RUCBOXQBIQBSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-18(2)16-19-4-10-22(11-5-19)24-28-23(29-35-24)21-8-6-20(7-9-21)17-30-14-12-27(13-15-30,25(31)32)26(33)34-3/h4-11,18H,12-17H2,1-3H3,(H,31,32).

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

4-methoxycarbonyl-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 477.56 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxycarbonyl-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 25127693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).