3-cyclobutyl-2-[3-[[4-[3-(4-fluoro-2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid

C33H45FN2O2 — CID 20672642

About 3-cyclobutyl-2-[3-[[4-[3-(4-fluoro-2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid

3-cyclobutyl-2-[3-[[4-[3-(4-fluoro-2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid (PubChem CID 20672642) has the molecular formula C33H45FN2O2 and a molecular weight of 520.73 g/mol. Its IUPAC name is 3-cyclobutyl-2-[3-[[4-[3-(4-fluoro-2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclobutyl-2-[3-[[4-[3-(4-fluoro-2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid
• PubChem CID: 20672642
• Molecular Formula: C33H45FN2O2
• Molecular Weight: 520.73 g/mol
• Exact Mass: 520.35
• IUPAC Name: 3-cyclobutyl-2-[3-[[4-[3-(4-fluoro-2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid
• SMILES: Cc1cc(F)ccc1CCCC1CCN(CC2CN(C(CC3CCC3)C(=O)O)CC2c2ccccc2)CC1
• InChI: InChI=1S/C33H45FN2O2/c1-24-19-30(34)14-13-27(24)12-6-7-25-15-17-35(18-16-25)21-29-22-36(23-31(29)28-10-3-2-4-11-28)32(33(37)38)20-26-8-5-9-26/h2-4,10-11,13-14,19,25-26,29,31-32H,5-9,12,15-18,20-23H2,1H3,(H,37,38)
• InChIKey: DYEVJJDOVRFDEJ-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.73
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-2-[3-[[4-[3-(4-fluoro-2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid?

The IUPAC name of 3-cyclobutyl-2-[3-[[4-[3-(4-fluoro-2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid (CID 20672642) is 3-cyclobutyl-2-[3-[[4-[3-(4-fluoro-2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for 3-cyclobutyl-2-[3-[[4-[3-(4-fluoro-2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid?

The canonical SMILES for 3-cyclobutyl-2-[3-[[4-[3-(4-fluoro-2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid is Cc1cc(F)ccc1CCCC1CCN(CC2CN(C(CC3CCC3)C(=O)O)CC2c2ccccc2)CC1.

What is the InChIKey of 3-cyclobutyl-2-[3-[[4-[3-(4-fluoro-2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid?

The InChIKey is DYEVJJDOVRFDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45FN2O2/c1-24-19-30(34)14-13-27(24)12-6-7-25-15-17-35(18-16-25)21-29-22-36(23-31(29)28-10-3-2-4-11-28)32(33(37)38)20-26-8-5-9-26/h2-4,10-11,13-14,19,25-26,29,31-32H,5-9,12,15-18,20-23H2,1H3,(H,37,38).

What are the key properties of 3-cyclobutyl-2-[3-[[4-[3-(4-fluoro-2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid?

3-cyclobutyl-2-[3-[[4-[3-(4-fluoro-2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid has a molecular weight of 520.73 g/mol, XLogP of 6.53, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutyl-2-[3-[[4-[3-(4-fluoro-2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 20672642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).