3-(4-ethoxy-3-fluorophenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid

C26H32FN3O4 — CID 57315626

About 3-(4-ethoxy-3-fluorophenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid

3-(4-ethoxy-3-fluorophenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 57315626) has the molecular formula C26H32FN3O4 and a molecular weight of 469.56 g/mol. Its IUPAC name is 3-(4-ethoxy-3-fluorophenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-(4-ethoxy-3-fluorophenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid
• PubChem CID: 57315626
• Molecular Formula: C26H32FN3O4
• Molecular Weight: 469.56 g/mol
• Exact Mass: 469.24
• IUPAC Name: 3-(4-ethoxy-3-fluorophenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid
• SMILES: CCOc1ccc(C(CC(=O)O)N2CCC(CCCc3ccc4c(n3)NCCC4)C2=O)cc1F
• InChI: InChI=1S/C26H32FN3O4/c1-2-34-23-11-9-19(15-21(23)27)22(16-24(31)32)30-14-12-18(26(30)33)5-3-7-20-10-8-17-6-4-13-28-25(17)29-20/h8-11,15,18,22H,2-7,12-14,16H2,1H3,(H,28,29)(H,31,32)
• InChIKey: JRNXQAMXCULKSD-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.56
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-3-fluorophenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid?

The IUPAC name of 3-(4-ethoxy-3-fluorophenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid (CID 57315626) is 3-(4-ethoxy-3-fluorophenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for 3-(4-ethoxy-3-fluorophenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid?

The canonical SMILES for 3-(4-ethoxy-3-fluorophenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid is CCOc1ccc(C(CC(=O)O)N2CCC(CCCc3ccc4c(n3)NCCC4)C2=O)cc1F.

What is the InChIKey of 3-(4-ethoxy-3-fluorophenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid?

The InChIKey is JRNXQAMXCULKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O4/c1-2-34-23-11-9-19(15-21(23)27)22(16-24(31)32)30-14-12-18(26(30)33)5-3-7-20-10-8-17-6-4-13-28-25(17)29-20/h8-11,15,18,22H,2-7,12-14,16H2,1H3,(H,28,29)(H,31,32).

What are the key properties of 3-(4-ethoxy-3-fluorophenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid?

3-(4-ethoxy-3-fluorophenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 469.56 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-ethoxy-3-fluorophenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 57315626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).