(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(2-fluoro-4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid

C33H44F2N2O2 — CID 59963237

About (2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(2-fluoro-4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid

(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(2-fluoro-4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid (PubChem CID 59963237) has the molecular formula C33H44F2N2O2 and a molecular weight of 538.72 g/mol. Its IUPAC name is (2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(2-fluoro-4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(2-fluoro-4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
• PubChem CID: 59963237
• Molecular Formula: C33H44F2N2O2
• Molecular Weight: 538.72 g/mol
• Exact Mass: 538.34
• IUPAC Name: (2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(2-fluoro-4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
• SMILES: Cc1ccc(CCCC2CCN(C[C@H]3CN(C(CC4CCC4)C(=O)O)C[C@@H]3c3cccc(F)c3)CC2)c(F)c1
• InChI: InChI=1S/C33H44F2N2O2/c1-23-11-12-26(31(35)17-23)8-3-5-24-13-15-36(16-14-24)20-28-21-37(32(33(38)39)18-25-6-2-7-25)22-30(28)27-9-4-10-29(34)19-27/h4,9-12,17,19,24-25,28,30,32H,2-3,5-8,13-16,18,20-22H2,1H3,(H,38,39)/t28-,30+,32?/m0/s1
• InChIKey: FDQYEWAEYWDFNQ-LCOHPWJPSA-N
• XLogP: 6.67
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.72
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(2-fluoro-4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid (CID 59963237) is (2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(2-fluoro-4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid.

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

The canonical SMILES for (2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(2-fluoro-4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid is Cc1ccc(CCCC2CCN(C[C@H]3CN(C(CC4CCC4)C(=O)O)C[C@@H]3c3cccc(F)c3)CC2)c(F)c1.

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

The InChIKey is FDQYEWAEYWDFNQ-LCOHPWJPSA-N. The full InChI is InChI=1S/C33H44F2N2O2/c1-23-11-12-26(31(35)17-23)8-3-5-24-13-15-36(16-14-24)20-28-21-37(32(33(38)39)18-25-6-2-7-25)22-30(28)27-9-4-10-29(34)19-27/h4,9-12,17,19,24-25,28,30,32H,2-3,5-8,13-16,18,20-22H2,1H3,(H,38,39)/t28-,30+,32?/m0/s1.

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

(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(2-fluoro-4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid has a molecular weight of 538.72 g/mol, XLogP of 6.67, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(2-fluoro-4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 59963237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).