2-[3-(6-phenylmethoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid

C24H21N3O4 — CID 121256945

About 2-[3-(6-phenylmethoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid

2-[3-(6-phenylmethoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid (PubChem CID 121256945) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-[3-(6-phenylmethoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-(6-phenylmethoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
• PubChem CID: 121256945
• Molecular Formula: C24H21N3O4
• Molecular Weight: 415.45 g/mol
• Exact Mass: 415.15
• IUPAC Name: 2-[3-(6-phenylmethoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
• SMILES: O=C(O)N1CCCC1c1nc(-c2ccc3cc(OCc4ccccc4)ccc3c2)no1
• InChI: InChI=1S/C24H21N3O4/c28-24(29)27-12-4-7-21(27)23-25-22(26-31-23)19-9-8-18-14-20(11-10-17(18)13-19)30-15-16-5-2-1-3-6-16/h1-3,5-6,8-11,13-14,21H,4,7,12,15H2,(H,28,29)
• InChIKey: GHTKWTBANVHVFQ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.45
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-phenylmethoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?

The IUPAC name of 2-[3-(6-phenylmethoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid (CID 121256945) is 2-[3-(6-phenylmethoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 2-[3-(6-phenylmethoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 2-[3-(6-phenylmethoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCCC1c1nc(-c2ccc3cc(OCc4ccccc4)ccc3c2)no1.

What is the InChIKey of 2-[3-(6-phenylmethoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?

The InChIKey is GHTKWTBANVHVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c28-24(29)27-12-4-7-21(27)23-25-22(26-31-23)19-9-8-18-14-20(11-10-17(18)13-19)30-15-16-5-2-1-3-6-16/h1-3,5-6,8-11,13-14,21H,4,7,12,15H2,(H,28,29).

What are the key properties of 2-[3-(6-phenylmethoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?

2-[3-(6-phenylmethoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 415.45 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(6-phenylmethoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 121256945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).