2-[(2R,4R)-1-[4-[1-(2-benzyl-6-fluoro-3-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid

C32H37FN2O4 — CID 130252373

About 2-[(2R,4R)-1-[4-[1-(2-benzyl-6-fluoro-3-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid

2-[(2R,4R)-1-[4-[1-(2-benzyl-6-fluoro-3-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid (PubChem CID 130252373) has the molecular formula C32H37FN2O4 and a molecular weight of 532.66 g/mol. Its IUPAC name is 2-[(2R,4R)-1-[4-[1-(2-benzyl-6-fluoro-3-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,4R)-1-[4-[1-(2-benzyl-6-fluoro-3-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid
• PubChem CID: 130252373
• Molecular Formula: C32H37FN2O4
• Molecular Weight: 532.66 g/mol
• Exact Mass: 532.27
• IUPAC Name: 2-[(2R,4R)-1-[4-[1-(2-benzyl-6-fluoro-3-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid
• SMILES: COc1ccc(F)c(N2CCC(Oc3ccc(N4C[C@H](C)C[C@@H]4CC(=O)O)cc3)CC2)c1Cc1ccccc1
• InChI: InChI=1S/C32H37FN2O4/c1-22-18-25(20-31(36)37)35(21-22)24-8-10-26(11-9-24)39-27-14-16-34(17-15-27)32-28(19-23-6-4-3-5-7-23)30(38-2)13-12-29(32)33/h3-13,22,25,27H,14-21H2,1-2H3,(H,36,37)/t22-,25-/m1/s1
• InChIKey: AZKOKIAZPWRXJN-RCZVLFRGSA-N
• XLogP: 6.16
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.66
LogP ≤ 5	6.16
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-[(2R,4R)-1-[4-[1-(2-benzyl-6-fluoro-3-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid?

The IUPAC name of 2-[(2R,4R)-1-[4-[1-(2-benzyl-6-fluoro-3-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid (CID 130252373) is 2-[(2R,4R)-1-[4-[1-(2-benzyl-6-fluoro-3-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R,4R)-1-[4-[1-(2-benzyl-6-fluoro-3-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid?

The canonical SMILES for 2-[(2R,4R)-1-[4-[1-(2-benzyl-6-fluoro-3-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid is COc1ccc(F)c(N2CCC(Oc3ccc(N4C[C@H](C)C[C@@H]4CC(=O)O)cc3)CC2)c1Cc1ccccc1.

What is the InChIKey of 2-[(2R,4R)-1-[4-[1-(2-benzyl-6-fluoro-3-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid?

The InChIKey is AZKOKIAZPWRXJN-RCZVLFRGSA-N. The full InChI is InChI=1S/C32H37FN2O4/c1-22-18-25(20-31(36)37)35(21-22)24-8-10-26(11-9-24)39-27-14-16-34(17-15-27)32-28(19-23-6-4-3-5-7-23)30(38-2)13-12-29(32)33/h3-13,22,25,27H,14-21H2,1-2H3,(H,36,37)/t22-,25-/m1/s1.

What are the key properties of 2-[(2R,4R)-1-[4-[1-(2-benzyl-6-fluoro-3-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid?

2-[(2R,4R)-1-[4-[1-(2-benzyl-6-fluoro-3-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid has a molecular weight of 532.66 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4R)-1-[4-[1-(2-benzyl-6-fluoro-3-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 130252373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).