2-[(2S,3R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid

C28H37FN2O4 — CID 130252387

About 2-[(2S,3R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid

2-[(2S,3R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid (PubChem CID 130252387) has the molecular formula C28H37FN2O4 and a molecular weight of 484.61 g/mol. Its IUPAC name is 2-[(2S,3R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,3R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid
• PubChem CID: 130252387
• Molecular Formula: C28H37FN2O4
• Molecular Weight: 484.61 g/mol
• Exact Mass: 484.27
• IUPAC Name: 2-[(2S,3R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid
• SMILES: CCOc1ccc(F)c(N2CCC(Oc3ccc(N4C[C@H](C)[C@@H](C)[C@@H]4CC(=O)O)cc3)C(C)C2)c1
• InChI: InChI=1S/C28H37FN2O4/c1-5-34-23-10-11-24(29)26(14-23)30-13-12-27(19(3)16-30)35-22-8-6-21(7-9-22)31-17-18(2)20(4)25(31)15-28(32)33/h6-11,14,18-20,25,27H,5,12-13,15-17H2,1-4H3,(H,32,33)/t18-,19?,20+,25-,27?/m0/s1
• InChIKey: AVNZKQPFXKINHX-UFELELQDSA-N
• XLogP: 5.45
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.61
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid?

The IUPAC name of 2-[(2S,3R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid (CID 130252387) is 2-[(2S,3R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,3R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,3R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid is CCOc1ccc(F)c(N2CCC(Oc3ccc(N4C[C@H](C)[C@@H](C)[C@@H]4CC(=O)O)cc3)C(C)C2)c1.

What is the InChIKey of 2-[(2S,3R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid?

The InChIKey is AVNZKQPFXKINHX-UFELELQDSA-N. The full InChI is InChI=1S/C28H37FN2O4/c1-5-34-23-10-11-24(29)26(14-23)30-13-12-27(19(3)16-30)35-22-8-6-21(7-9-22)31-17-18(2)20(4)25(31)15-28(32)33/h6-11,14,18-20,25,27H,5,12-13,15-17H2,1-4H3,(H,32,33)/t18-,19?,20+,25-,27?/m0/s1.

What are the key properties of 2-[(2S,3R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid?

2-[(2S,3R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid has a molecular weight of 484.61 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 130252387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).