Benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-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
C143H182B3N7O17 — CID 161068201
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACbenzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-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
SMILESCC(C)C1OB(O)c2cc(NC(=O)OCc3ccccc3)ccc21.CC(C)C1OB(O)c2ccccc21.CC(C)c1cccc(C2CN(Cc3ccccc3)C[C@@H]2C)c1.CC(C)c1cncc(CCC(=O)[C@@H](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.O=C=O
InChIInChI=1S/C23H28N2O3.C22H27NO2.C21H27N.C20H25NO.C18H20BNO4.C16H25NO.C12H17BO2.C10H13BO2.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;1-16(2)19-10-7-11-20(12-19)21-15-22(13-17(21)3)14-18-8-5-4-6-9-18;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)17-15-9-8-14(10-16(15)19(22)24-17)20-18(21)23-11-13-6-4-3-5-7-13;1-11(2)13(5)16(18)7-6-14-8-15(12(3)4)10-17-9-14;1-4-12-10-7-9(8(2)3)5-6-11(10)13(14)15-12;1-7(2)10-8-5-3-4-6-9(8)11(12)13-10;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;4-12,16-17,21H,13-15H2,1-3H3;4-8,12-16H,9-11H2,1-3H3;3-10,12,17,22H,11H2,1-2H3,(H,20,21);8-13H,6-7H2,1-5H3;5-8,12,14H,4H2,1-3H3;3-7,10,12H,1-2H3;/t21-;20?,21-;17-,21?;16-;;13-;;;/m0000.0.../s1
InChIKeyUEHRXEDOGNEZIW-DENKYYBFSA-N
MW2303.50 g/mol
LogP27.68
Rot. Bonds36
About Benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-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
Benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-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 161068201) has the molecular formula C143H182B3N7O17 and a molecular weight of 2303.50 g/mol. Its IUPAC name is benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-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 | Benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-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 | 161068201 |
| Molecular Formula | C143H182B3N7O17 |
| Molecular Weight | 2303.50 g/mol |
| Exact Mass | 2302.39 |
| IUPAC Name | benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-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(C)C1OB(O)c2cc(NC(=O)OCc3ccccc3)ccc21.CC(C)C1OB(O)c2ccccc21.CC(C)c1cccc(C2CN(Cc3ccccc3)C[C@@H]2C)c1.CC(C)c1cncc(CCC(=O)[C@@H](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.O=C=O |
| InChI | InChI=1S/C23H28N2O3.C22H27NO2.C21H27N.C20H25NO.C18H20BNO4.C16H25NO.C12H17BO2.C10H13BO2.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;1-16(2)19-10-7-11-20(12-19)21-15-22(13-17(21)3)14-18-8-5-4-6-9-18;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)17-15-9-8-14(10-16(15)19(22)24-17)20-18(21)23-11-13-6-4-3-5-7-13;1-11(2)13(5)16(18)7-6-14-8-15(12(3)4)10-17-9-14;1-4-12-10-7-9(8(2)3)5-6-11(10)13(14)15-12;1-7(2)10-8-5-3-4-6-9(8)11(12)13-10;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;4-12,16-17,21H,13-15H2,1-3H3;4-8,12-16H,9-11H2,1-3H3;3-10,12,17,22H,11H2,1-2H3,(H,20,21);8-13H,6-7H2,1-5H3;5-8,12,14H,4H2,1-3H3;3-7,10,12H,1-2H3;/t21-;20?,21-;17-,21?;16-;;13-;;;/m0000.0.../s1 |
| InChIKey | UEHRXEDOGNEZIW-DENKYYBFSA-N |
| XLogP | 27.68 |
| TPSA | 313.05 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 170 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2303.50 |
| LogP ≤ 5 | 27.68 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 22 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-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 Benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-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 161068201) is benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-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 Benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-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 Benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-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(C)C1OB(O)c2cc(NC(=O)OCc3ccccc3)ccc21.CC(C)C1OB(O)c2ccccc21.CC(C)c1cccc(C2CN(Cc3ccccc3)C[C@@H]2C)c1.CC(C)c1cncc(CCC(=O)[C@@H](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.O=C=O.
What is the InChIKey of Benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-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 UEHRXEDOGNEZIW-DENKYYBFSA-N. The full InChI is InChI=1S/C23H28N2O3.C22H27NO2.C21H27N.C20H25NO.C18H20BNO4.C16H25NO.C12H17BO2.C10H13BO2.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;1-16(2)19-10-7-11-20(12-19)21-15-22(13-17(21)3)14-18-8-5-4-6-9-18;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)17-15-9-8-14(10-16(15)19(22)24-17)20-18(21)23-11-13-6-4-3-5-7-13;1-11(2)13(5)16(18)7-6-14-8-15(12(3)4)10-17-9-14;1-4-12-10-7-9(8(2)3)5-6-11(10)13(14)15-12;1-7(2)10-8-5-3-4-6-9(8)11(12)13-10;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;4-12,16-17,21H,13-15H2,1-3H3;4-8,12-16H,9-11H2,1-3H3;3-10,12,17,22H,11H2,1-2H3,(H,20,21);8-13H,6-7H2,1-5H3;5-8,12,14H,4H2,1-3H3;3-7,10,12H,1-2H3;/t21-;20?,21-;17-,21?;16-;;13-;;;/m0000.0.../s1.
What are the key properties of Benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-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?
Benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-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 2303.50 g/mol, XLogP of 27.68, 36 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for Benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-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 161068201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161068201 — identifiers, structure, computed properties (public domain)
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