(3R,5R)-1-(2,2-dimethylpropanoyl)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-hydroxypyrrolidin-2-one;(5S)-1-(2,2-dimethylpropanoyl)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]pyrrolidin-2-one;[(2S)-2-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5S)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]pyrrolidin-2-one

C83H91BF4N4O8 — CID 159408856

About (3R,5R)-1-(2,2-dimethylpropanoyl)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-hydroxypyrrolidin-2-one;(5S)-1-(2,2-dimethylpropanoyl)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]pyrrolidin-2-one;[(2S)-2-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5S)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]pyrrolidin-2-one

(3R,5R)-1-(2,2-dimethylpropanoyl)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-hydroxypyrrolidin-2-one;(5S)-1-(2,2-dimethylpropanoyl)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]pyrrolidin-2-one;[(2S)-2-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5S)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 159408856) has the molecular formula C83H91BF4N4O8 and a molecular weight of 1359.46 g/mol. Its IUPAC name is (3R,5R)-1-(2,2-dimethylpropanoyl)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-hydroxypyrrolidin-2-one;(5S)-1-(2,2-dimethylpropanoyl)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]pyrrolidin-2-one;[(2S)-2-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5S)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R,5R)-1-(2,2-dimethylpropanoyl)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-hydroxypyrrolidin-2-one;(5S)-1-(2,2-dimethylpropanoyl)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]pyrrolidin-2-one;[(2S)-2-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5S)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]pyrrolidin-2-one
• PubChem CID: 159408856
• Molecular Formula: C83H91BF4N4O8
• Molecular Weight: 1359.46 g/mol
• Exact Mass: 1358.69
• IUPAC Name: (3R,5R)-1-(2,2-dimethylpropanoyl)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-hydroxypyrrolidin-2-one;(5S)-1-(2,2-dimethylpropanoyl)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]pyrrolidin-2-one;[(2S)-2-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5S)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]pyrrolidin-2-one
• SMILES: CB(O)N1C(=O)CC[C@H]1Cc1ccc(-c2cc(C)ccc2F)cc1.Cc1ccc(F)c(-c2ccc(C[C@@H]3CCC(=O)N3)cc2)c1.Cc1ccc(F)c(-c2ccc(C[C@@H]3CCC(=O)N3C(=O)C(C)(C)C)cc2)c1.Cc1ccc(F)c(-c2ccc(C[C@@H]3C[C@@H](O)C(=O)N3C(=O)C(C)(C)C)cc2)c1
• InChI: InChI=1S/C23H26FNO3.C23H26FNO2.C19H21BFNO2.C18H18FNO/c1-14-5-10-19(24)18(11-14)16-8-6-15(7-9-16)12-17-13-20(26)21(27)25(17)22(28)23(2,3)4;1-15-5-11-20(24)19(13-15)17-8-6-16(7-9-17)14-18-10-12-21(26)25(18)22(27)23(2,3)4;1-13-3-9-18(21)17(11-13)15-6-4-14(5-7-15)12-16-8-10-19(23)22(16)20(2)24;1-12-2-8-17(19)16(10-12)14-5-3-13(4-6-14)11-15-7-9-18(21)20-15/h5-11,17,20,26H,12-13H2,1-4H3;5-9,11,13,18H,10,12,14H2,1-4H3;3-7,9,11,16,24H,8,10,12H2,1-2H3;2-6,8,10,15H,7,9,11H2,1H3,(H,20,21)/t17-,20-;18-;16-;15-/m1000/s1
• InChIKey: LOHVTBRLQJNLGH-HATRSZQNSA-N
• XLogP: 15.85
• TPSA: 164.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1359.46
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-(2,2-dimethylpropanoyl)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-hydroxypyrrolidin-2-one;(5S)-1-(2,2-dimethylpropanoyl)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]pyrrolidin-2-one;[(2S)-2-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5S)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]pyrrolidin-2-one?

The IUPAC name of (3R,5R)-1-(2,2-dimethylpropanoyl)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-hydroxypyrrolidin-2-one;(5S)-1-(2,2-dimethylpropanoyl)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]pyrrolidin-2-one;[(2S)-2-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5S)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]pyrrolidin-2-one (CID 159408856) is (3R,5R)-1-(2,2-dimethylpropanoyl)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-hydroxypyrrolidin-2-one;(5S)-1-(2,2-dimethylpropanoyl)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]pyrrolidin-2-one;[(2S)-2-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5S)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]pyrrolidin-2-one.

What is the SMILES notation for (3R,5R)-1-(2,2-dimethylpropanoyl)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-hydroxypyrrolidin-2-one;(5S)-1-(2,2-dimethylpropanoyl)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]pyrrolidin-2-one;[(2S)-2-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5S)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]pyrrolidin-2-one?

The canonical SMILES for (3R,5R)-1-(2,2-dimethylpropanoyl)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-hydroxypyrrolidin-2-one;(5S)-1-(2,2-dimethylpropanoyl)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]pyrrolidin-2-one;[(2S)-2-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5S)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]pyrrolidin-2-one is CB(O)N1C(=O)CC[C@H]1Cc1ccc(-c2cc(C)ccc2F)cc1.Cc1ccc(F)c(-c2ccc(C[C@@H]3CCC(=O)N3)cc2)c1.Cc1ccc(F)c(-c2ccc(C[C@@H]3CCC(=O)N3C(=O)C(C)(C)C)cc2)c1.Cc1ccc(F)c(-c2ccc(C[C@@H]3C[C@@H](O)C(=O)N3C(=O)C(C)(C)C)cc2)c1.

What is the InChIKey of (3R,5R)-1-(2,2-dimethylpropanoyl)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-hydroxypyrrolidin-2-one;(5S)-1-(2,2-dimethylpropanoyl)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]pyrrolidin-2-one;[(2S)-2-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5S)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]pyrrolidin-2-one?

The InChIKey is LOHVTBRLQJNLGH-HATRSZQNSA-N. The full InChI is InChI=1S/C23H26FNO3.C23H26FNO2.C19H21BFNO2.C18H18FNO/c1-14-5-10-19(24)18(11-14)16-8-6-15(7-9-16)12-17-13-20(26)21(27)25(17)22(28)23(2,3)4;1-15-5-11-20(24)19(13-15)17-8-6-16(7-9-17)14-18-10-12-21(26)25(18)22(27)23(2,3)4;1-13-3-9-18(21)17(11-13)15-6-4-14(5-7-15)12-16-8-10-19(23)22(16)20(2)24;1-12-2-8-17(19)16(10-12)14-5-3-13(4-6-14)11-15-7-9-18(21)20-15/h5-11,17,20,26H,12-13H2,1-4H3;5-9,11,13,18H,10,12,14H2,1-4H3;3-7,9,11,16,24H,8,10,12H2,1-2H3;2-6,8,10,15H,7,9,11H2,1H3,(H,20,21)/t17-,20-;18-;16-;15-/m1000/s1.

What are the key properties of (3R,5R)-1-(2,2-dimethylpropanoyl)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-hydroxypyrrolidin-2-one;(5S)-1-(2,2-dimethylpropanoyl)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]pyrrolidin-2-one;[(2S)-2-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5S)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]pyrrolidin-2-one?

(3R,5R)-1-(2,2-dimethylpropanoyl)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-hydroxypyrrolidin-2-one;(5S)-1-(2,2-dimethylpropanoyl)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]pyrrolidin-2-one;[(2S)-2-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5S)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 1359.46 g/mol, XLogP of 15.85, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-1-(2,2-dimethylpropanoyl)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-hydroxypyrrolidin-2-one;(5S)-1-(2,2-dimethylpropanoyl)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]pyrrolidin-2-one;[(2S)-2-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5S)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 159408856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).