1-[(2-anthracen-9-yl-5-methyl-1,3-oxazol-4-yl)methyl]piperidine-4-carboxylic acid

C25H24N2O3 — CID 154702903

About 1-[(2-anthracen-9-yl-5-methyl-1,3-oxazol-4-yl)methyl]piperidine-4-carboxylic acid

1-[(2-anthracen-9-yl-5-methyl-1,3-oxazol-4-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 154702903) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[(2-anthracen-9-yl-5-methyl-1,3-oxazol-4-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2-anthracen-9-yl-5-methyl-1,3-oxazol-4-yl)methyl]piperidine-4-carboxylic acid
• PubChem CID: 154702903
• Molecular Formula: C25H24N2O3
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.18
• IUPAC Name: 1-[(2-anthracen-9-yl-5-methyl-1,3-oxazol-4-yl)methyl]piperidine-4-carboxylic acid
• SMILES: Cc1oc(-c2c3ccccc3cc3ccccc23)nc1CN1CCC(C(=O)O)CC1
• InChI: InChI=1S/C25H24N2O3/c1-16-22(15-27-12-10-17(11-13-27)25(28)29)26-24(30-16)23-20-8-4-2-6-18(20)14-19-7-3-5-9-21(19)23/h2-9,14,17H,10-13,15H2,1H3,(H,28,29)
• InChIKey: BFAZOMUJJWFJGI-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 66.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2-anthracen-9-yl-5-methyl-1,3-oxazol-4-yl)methyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[(2-anthracen-9-yl-5-methyl-1,3-oxazol-4-yl)methyl]piperidine-4-carboxylic acid (CID 154702903) is 1-[(2-anthracen-9-yl-5-methyl-1,3-oxazol-4-yl)methyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[(2-anthracen-9-yl-5-methyl-1,3-oxazol-4-yl)methyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[(2-anthracen-9-yl-5-methyl-1,3-oxazol-4-yl)methyl]piperidine-4-carboxylic acid is Cc1oc(-c2c3ccccc3cc3ccccc23)nc1CN1CCC(C(=O)O)CC1.

What is the InChIKey of 1-[(2-anthracen-9-yl-5-methyl-1,3-oxazol-4-yl)methyl]piperidine-4-carboxylic acid?

The InChIKey is BFAZOMUJJWFJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-16-22(15-27-12-10-17(11-13-27)25(28)29)26-24(30-16)23-20-8-4-2-6-18(20)14-19-7-3-5-9-21(19)23/h2-9,14,17H,10-13,15H2,1H3,(H,28,29).

What are the key properties of 1-[(2-anthracen-9-yl-5-methyl-1,3-oxazol-4-yl)methyl]piperidine-4-carboxylic acid?

1-[(2-anthracen-9-yl-5-methyl-1,3-oxazol-4-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 400.48 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-anthracen-9-yl-5-methyl-1,3-oxazol-4-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 154702903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).