2-[3-[(1S)-1-[[2-(1-benzofuran-2-yl)acetyl]-methylamino]-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenoxy]acetic acid

C25H27FN2O5 — CID 70298489

About 2-[3-[(1S)-1-[[2-(1-benzofuran-2-yl)acetyl]-methylamino]-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenoxy]acetic acid

2-[3-[(1S)-1-[[2-(1-benzofuran-2-yl)acetyl]-methylamino]-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenoxy]acetic acid (PubChem CID 70298489) has the molecular formula C25H27FN2O5 and a molecular weight of 454.50 g/mol. Its IUPAC name is 2-[3-[(1S)-1-[[2-(1-benzofuran-2-yl)acetyl]-methylamino]-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(1S)-1-[[2-(1-benzofuran-2-yl)acetyl]-methylamino]-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenoxy]acetic acid
• PubChem CID: 70298489
• Molecular Formula: C25H27FN2O5
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.19
• IUPAC Name: 2-[3-[(1S)-1-[[2-(1-benzofuran-2-yl)acetyl]-methylamino]-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenoxy]acetic acid
• SMILES: CN(C(=O)Cc1cc2ccccc2o1)[C@H](CN1CC[C@H](F)C1)c1cccc(OCC(=O)O)c1
• InChI: InChI=1S/C25H27FN2O5/c1-27(24(29)13-21-12-18-5-2-3-8-23(18)33-21)22(15-28-10-9-19(26)14-28)17-6-4-7-20(11-17)32-16-25(30)31/h2-8,11-12,19,22H,9-10,13-16H2,1H3,(H,30,31)/t19-,22+/m0/s1
• InChIKey: QGVHYZLADSEOEN-SIKLNZKXSA-N
• XLogP: 3.68
• TPSA: 83.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.50
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S)-1-[[2-(1-benzofuran-2-yl)acetyl]-methylamino]-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenoxy]acetic acid?

The IUPAC name of 2-[3-[(1S)-1-[[2-(1-benzofuran-2-yl)acetyl]-methylamino]-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenoxy]acetic acid (CID 70298489) is 2-[3-[(1S)-1-[[2-(1-benzofuran-2-yl)acetyl]-methylamino]-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[3-[(1S)-1-[[2-(1-benzofuran-2-yl)acetyl]-methylamino]-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenoxy]acetic acid?

The canonical SMILES for 2-[3-[(1S)-1-[[2-(1-benzofuran-2-yl)acetyl]-methylamino]-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenoxy]acetic acid is CN(C(=O)Cc1cc2ccccc2o1)[C@H](CN1CC[C@H](F)C1)c1cccc(OCC(=O)O)c1.

What is the InChIKey of 2-[3-[(1S)-1-[[2-(1-benzofuran-2-yl)acetyl]-methylamino]-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenoxy]acetic acid?

The InChIKey is QGVHYZLADSEOEN-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H27FN2O5/c1-27(24(29)13-21-12-18-5-2-3-8-23(18)33-21)22(15-28-10-9-19(26)14-28)17-6-4-7-20(11-17)32-16-25(30)31/h2-8,11-12,19,22H,9-10,13-16H2,1H3,(H,30,31)/t19-,22+/m0/s1.

What are the key properties of 2-[3-[(1S)-1-[[2-(1-benzofuran-2-yl)acetyl]-methylamino]-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenoxy]acetic acid?

2-[3-[(1S)-1-[[2-(1-benzofuran-2-yl)acetyl]-methylamino]-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenoxy]acetic acid has a molecular weight of 454.50 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1S)-1-[[2-(1-benzofuran-2-yl)acetyl]-methylamino]-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 70298489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).