(3R,4R)-4-cyclopropyl-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid

C21H25N3O5 — CID 120979850

About (3R,4R)-4-cyclopropyl-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 120979850) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-4-cyclopropyl-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 120979850
• Molecular Formula: C21H25N3O5
• Molecular Weight: 399.45 g/mol
• Exact Mass: 399.18
• IUPAC Name: (3R,4R)-4-cyclopropyl-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid
• SMILES: CCOc1ccc(-c2noc(CCC(=O)N3C[C@H](C(=O)O)[C@@H](C4CC4)C3)n2)cc1
• InChI: InChI=1S/C21H25N3O5/c1-2-28-15-7-5-14(6-8-15)20-22-18(29-23-20)9-10-19(25)24-11-16(13-3-4-13)17(12-24)21(26)27/h5-8,13,16-17H,2-4,9-12H2,1H3,(H,26,27)/t16-,17+/m1/s1
• InChIKey: ZFXQOCOCGDCWSG-SJORKVTESA-N
• XLogP: 2.64
• TPSA: 105.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.45
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-4-cyclopropyl-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid (CID 120979850) is (3R,4R)-4-cyclopropyl-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid is CCOc1ccc(-c2noc(CCC(=O)N3C[C@H](C(=O)O)[C@@H](C4CC4)C3)n2)cc1.

What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid?

The InChIKey is ZFXQOCOCGDCWSG-SJORKVTESA-N. The full InChI is InChI=1S/C21H25N3O5/c1-2-28-15-7-5-14(6-8-15)20-22-18(29-23-20)9-10-19(25)24-11-16(13-3-4-13)17(12-24)21(26)27/h5-8,13,16-17H,2-4,9-12H2,1H3,(H,26,27)/t16-,17+/m1/s1.

What are the key properties of (3R,4R)-4-cyclopropyl-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid?

(3R,4R)-4-cyclopropyl-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-cyclopropyl-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120979850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).