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

C33H45FN2O2 — CID 59963299

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

(2S)-3-cyclobutyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid (PubChem CID 59963299) has the molecular formula C33H45FN2O2 and a molecular weight of 520.73 g/mol. Its IUPAC name is (2S)-3-cyclobutyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-cyclobutyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
• PubChem CID: 59963299
• Molecular Formula: C33H45FN2O2
• Molecular Weight: 520.73 g/mol
• Exact Mass: 520.35
• IUPAC Name: (2S)-3-cyclobutyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
• SMILES: Cc1cccc(C2CN([C@@H](CC3CCC3)C(=O)O)CC2CN2CCC(CCCc3ccc(F)cc3)CC2)c1
• InChI: InChI=1S/C33H45FN2O2/c1-24-5-2-10-28(19-24)31-23-36(32(33(37)38)20-27-8-4-9-27)22-29(31)21-35-17-15-26(16-18-35)7-3-6-25-11-13-30(34)14-12-25/h2,5,10-14,19,26-27,29,31-32H,3-4,6-9,15-18,20-23H2,1H3,(H,37,38)/t29?,31?,32-/m0/s1
• InChIKey: UPWQDZQSSSQNHT-WAPYTIIOSA-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 (2S)-3-cyclobutyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid?

The IUPAC name of (2S)-3-cyclobutyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid (CID 59963299) is (2S)-3-cyclobutyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid.

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

The canonical SMILES for (2S)-3-cyclobutyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid is Cc1cccc(C2CN([C@@H](CC3CCC3)C(=O)O)CC2CN2CCC(CCCc3ccc(F)cc3)CC2)c1.

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

The InChIKey is UPWQDZQSSSQNHT-WAPYTIIOSA-N. The full InChI is InChI=1S/C33H45FN2O2/c1-24-5-2-10-28(19-24)31-23-36(32(33(37)38)20-27-8-4-9-27)22-29(31)21-35-17-15-26(16-18-35)7-3-6-25-11-13-30(34)14-12-25/h2,5,10-14,19,26-27,29,31-32H,3-4,6-9,15-18,20-23H2,1H3,(H,37,38)/t29?,31?,32-/m0/s1.

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

(2S)-3-cyclobutyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-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 (2S)-3-cyclobutyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 59963299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).