(2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid

C30H37FN4O2 — CID 20664155

About (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid

(2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid (PubChem CID 20664155) has the molecular formula C30H37FN4O2 and a molecular weight of 504.65 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
• PubChem CID: 20664155
• Molecular Formula: C30H37FN4O2
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.29
• IUPAC Name: (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
• SMILES: O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(n3cnc4ccccc43)CC2)[C@@H](c2cccc(F)c2)C1
• InChI: InChI=1S/C30H37FN4O2/c31-24-8-4-7-22(16-24)26-19-34(29(30(36)37)15-21-5-3-6-21)18-23(26)17-33-13-11-25(12-14-33)35-20-32-27-9-1-2-10-28(27)35/h1-2,4,7-10,16,20-21,23,25-26,29H,3,5-6,11-15,17-19H2,(H,36,37)/t23-,26+,29+/m0/s1
• InChIKey: KIFHHXWWDYQDAC-SCWLSEGGSA-N
• XLogP: 5.17
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?

The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid (CID 20664155) is (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid.

What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?

The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid is O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(n3cnc4ccccc43)CC2)[C@@H](c2cccc(F)c2)C1.

What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?

The InChIKey is KIFHHXWWDYQDAC-SCWLSEGGSA-N. The full InChI is InChI=1S/C30H37FN4O2/c31-24-8-4-7-22(16-24)26-19-34(29(30(36)37)15-21-5-3-6-21)18-23(26)17-33-13-11-25(12-14-33)35-20-32-27-9-1-2-10-28(27)35/h1-2,4,7-10,16,20-21,23,25-26,29H,3,5-6,11-15,17-19H2,(H,36,37)/t23-,26+,29+/m0/s1.

What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?

(2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid has a molecular weight of 504.65 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid is sourced from PubChem (CID 20664155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).