3-[3-(5-carbamimidoyl-1-benzofuran-2-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid

C22H23N3O4 — CID 67593638

About 3-[3-(5-carbamimidoyl-1-benzofuran-2-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid

3-[3-(5-carbamimidoyl-1-benzofuran-2-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid (PubChem CID 67593638) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-[3-(5-carbamimidoyl-1-benzofuran-2-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-(5-carbamimidoyl-1-benzofuran-2-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
• PubChem CID: 67593638
• Molecular Formula: C22H23N3O4
• Molecular Weight: 393.44 g/mol
• Exact Mass: 393.17
• IUPAC Name: 3-[3-(5-carbamimidoyl-1-benzofuran-2-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
• SMILES: [H]/N=C(\N)c1ccc2oc(-c3cc(CCC(=O)O)ccc3O[C@H]3CCNC3)cc2c1
• InChI: InChI=1S/C22H23N3O4/c23-22(24)14-3-5-18-15(10-14)11-20(29-18)17-9-13(2-6-21(26)27)1-4-19(17)28-16-7-8-25-12-16/h1,3-5,9-11,16,25H,2,6-8,12H2,(H3,23,24)(H,26,27)/t16-/m0/s1
• InChIKey: BYIWSUFYQRBBQW-INIZCTEOSA-N
• XLogP: 3.14
• TPSA: 121.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.44
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-carbamimidoyl-1-benzofuran-2-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid?

The IUPAC name of 3-[3-(5-carbamimidoyl-1-benzofuran-2-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid (CID 67593638) is 3-[3-(5-carbamimidoyl-1-benzofuran-2-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid.

What is the SMILES notation for 3-[3-(5-carbamimidoyl-1-benzofuran-2-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid?

The canonical SMILES for 3-[3-(5-carbamimidoyl-1-benzofuran-2-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid is [H]/N=C(\N)c1ccc2oc(-c3cc(CCC(=O)O)ccc3O[C@H]3CCNC3)cc2c1.

What is the InChIKey of 3-[3-(5-carbamimidoyl-1-benzofuran-2-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid?

The InChIKey is BYIWSUFYQRBBQW-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23N3O4/c23-22(24)14-3-5-18-15(10-14)11-20(29-18)17-9-13(2-6-21(26)27)1-4-19(17)28-16-7-8-25-12-16/h1,3-5,9-11,16,25H,2,6-8,12H2,(H3,23,24)(H,26,27)/t16-/m0/s1.

What are the key properties of 3-[3-(5-carbamimidoyl-1-benzofuran-2-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid?

3-[3-(5-carbamimidoyl-1-benzofuran-2-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid has a molecular weight of 393.44 g/mol, XLogP of 3.14, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(5-carbamimidoyl-1-benzofuran-2-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 67593638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).