(4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;(4S)-1-(5-tert-butyl-3-pyridinyl)-4,5-dimethylhexan-3-one;1-(5-tert-butyl-2-pyridinyl)ethanone;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one

C128H168BN7O12 — CID 158844626

About (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;(4S)-1-(5-tert-butyl-3-pyridinyl)-4,5-dimethylhexan-3-one;1-(5-tert-butyl-2-pyridinyl)ethanone;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one

(4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;(4S)-1-(5-tert-butyl-3-pyridinyl)-4,5-dimethylhexan-3-one;1-(5-tert-butyl-2-pyridinyl)ethanone;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one (PubChem CID 158844626) has the molecular formula C128H168BN7O12 and a molecular weight of 2007.60 g/mol. Its IUPAC name is (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;(4S)-1-(5-tert-butyl-3-pyridinyl)-4,5-dimethylhexan-3-one;1-(5-tert-butyl-2-pyridinyl)ethanone;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one.

Molecular Properties

• Compound Name: (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;(4S)-1-(5-tert-butyl-3-pyridinyl)-4,5-dimethylhexan-3-one;1-(5-tert-butyl-2-pyridinyl)ethanone;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one
• PubChem CID: 158844626
• Molecular Formula: C128H168BN7O12
• Molecular Weight: 2007.60 g/mol
• Exact Mass: 2006.28
• IUPAC Name: (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;(4S)-1-(5-tert-butyl-3-pyridinyl)-4,5-dimethylhexan-3-one;1-(5-tert-butyl-2-pyridinyl)ethanone;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one
• SMILES: CC(=O)c1ccc(C(C)(C)C)cn1.CC(C)[C@H](C)C(=O)CCc1cncc(C(C)(C)C)c1.CC(C)c1cncc(CCC(=O)[C@@H](C)Cc2ccccc2)c1.CC(C)c1cncc(CCC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)c1.CCC1OB(O)c2ccc(C(C)C)cc21.COC(=O)[C@H]1CN(Cc2ccccc2)CC1c1ccc(C(C)C)cc1.C[C@H]1CN(Cc2ccccc2)CC1c1cccc(C(C)(C)C)c1.O=C=O
• InChI: InChI=1S/C23H28N2O3.C22H27NO2.C22H29N.C20H25NO.C17H27NO.C12H17BO2.C11H15NO.CO2/c1-17(2)20-13-19(14-24-15-20)10-11-22(26)21-9-6-12-25(21)23(27)28-16-18-7-4-3-5-8-18;1-16(2)18-9-11-19(12-10-18)20-14-23(15-21(20)22(24)25-3)13-17-7-5-4-6-8-17;1-17-14-23(15-18-9-6-5-7-10-18)16-21(17)19-11-8-12-20(13-19)22(2,3)4;1-15(2)19-12-18(13-21-14-19)9-10-20(22)16(3)11-17-7-5-4-6-8-17;1-12(2)13(3)16(19)8-7-14-9-15(11-18-10-14)17(4,5)6;1-4-12-10-7-9(8(2)3)5-6-11(10)13(14)15-12;1-8(13)10-6-5-9(7-12-10)11(2,3)4;2-1-3/h3-5,7-8,13-15,17,21H,6,9-12,16H2,1-2H3;4-12,16,20-21H,13-15H2,1-3H3;5-13,17,21H,14-16H2,1-4H3;4-8,12-16H,9-11H2,1-3H3;9-13H,7-8H2,1-6H3;5-8,12,14H,4H2,1-3H3;5-7H,1-4H3;/t21-;20?,21-;17-,21?;16-;13-;;;/m00000.../s1
• InChIKey: IYQZMKLNPCBZJS-PRGYWVACSA-N
• XLogP: 26.66
• TPSA: 245.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2007.60
LogP ≤ 5	26.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;(4S)-1-(5-tert-butyl-3-pyridinyl)-4,5-dimethylhexan-3-one;1-(5-tert-butyl-2-pyridinyl)ethanone;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one?

The IUPAC name of (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;(4S)-1-(5-tert-butyl-3-pyridinyl)-4,5-dimethylhexan-3-one;1-(5-tert-butyl-2-pyridinyl)ethanone;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one (CID 158844626) is (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;(4S)-1-(5-tert-butyl-3-pyridinyl)-4,5-dimethylhexan-3-one;1-(5-tert-butyl-2-pyridinyl)ethanone;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one.

What is the SMILES notation for (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;(4S)-1-(5-tert-butyl-3-pyridinyl)-4,5-dimethylhexan-3-one;1-(5-tert-butyl-2-pyridinyl)ethanone;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one?

The canonical SMILES for (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;(4S)-1-(5-tert-butyl-3-pyridinyl)-4,5-dimethylhexan-3-one;1-(5-tert-butyl-2-pyridinyl)ethanone;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one is CC(=O)c1ccc(C(C)(C)C)cn1.CC(C)[C@H](C)C(=O)CCc1cncc(C(C)(C)C)c1.CC(C)c1cncc(CCC(=O)[C@@H](C)Cc2ccccc2)c1.CC(C)c1cncc(CCC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)c1.CCC1OB(O)c2ccc(C(C)C)cc21.COC(=O)[C@H]1CN(Cc2ccccc2)CC1c1ccc(C(C)C)cc1.C[C@H]1CN(Cc2ccccc2)CC1c1cccc(C(C)(C)C)c1.O=C=O.

What is the InChIKey of (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;(4S)-1-(5-tert-butyl-3-pyridinyl)-4,5-dimethylhexan-3-one;1-(5-tert-butyl-2-pyridinyl)ethanone;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one?

The InChIKey is IYQZMKLNPCBZJS-PRGYWVACSA-N. The full InChI is InChI=1S/C23H28N2O3.C22H27NO2.C22H29N.C20H25NO.C17H27NO.C12H17BO2.C11H15NO.CO2/c1-17(2)20-13-19(14-24-15-20)10-11-22(26)21-9-6-12-25(21)23(27)28-16-18-7-4-3-5-8-18;1-16(2)18-9-11-19(12-10-18)20-14-23(15-21(20)22(24)25-3)13-17-7-5-4-6-8-17;1-17-14-23(15-18-9-6-5-7-10-18)16-21(17)19-11-8-12-20(13-19)22(2,3)4;1-15(2)19-12-18(13-21-14-19)9-10-20(22)16(3)11-17-7-5-4-6-8-17;1-12(2)13(3)16(19)8-7-14-9-15(11-18-10-14)17(4,5)6;1-4-12-10-7-9(8(2)3)5-6-11(10)13(14)15-12;1-8(13)10-6-5-9(7-12-10)11(2,3)4;2-1-3/h3-5,7-8,13-15,17,21H,6,9-12,16H2,1-2H3;4-12,16,20-21H,13-15H2,1-3H3;5-13,17,21H,14-16H2,1-4H3;4-8,12-16H,9-11H2,1-3H3;9-13H,7-8H2,1-6H3;5-8,12,14H,4H2,1-3H3;5-7H,1-4H3;/t21-;20?,21-;17-,21?;16-;13-;;;/m00000.../s1.

What are the key properties of (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;(4S)-1-(5-tert-butyl-3-pyridinyl)-4,5-dimethylhexan-3-one;1-(5-tert-butyl-2-pyridinyl)ethanone;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one?

(4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;(4S)-1-(5-tert-butyl-3-pyridinyl)-4,5-dimethylhexan-3-one;1-(5-tert-butyl-2-pyridinyl)ethanone;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one has a molecular weight of 2007.60 g/mol, XLogP of 26.66, 30 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;(4S)-1-(5-tert-butyl-3-pyridinyl)-4,5-dimethylhexan-3-one;1-(5-tert-butyl-2-pyridinyl)ethanone;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one is sourced from PubChem (CID 158844626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).