(4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;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;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methane;methyl (3R)-1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one

C147H192B3N7O17 — CID 159034142

IUPAC(4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;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;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methane;methyl (3R)-1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one
SMILESC.CC(C)C1OB(O)c2cc(NC(=O)OCc3ccccc3)ccc21.CC(C)C1OB(O)c2ccccc21.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)C)cc1.C[C@H]1CN(Cc2ccccc2)CC1c1cccc(C(C)(C)C)c1.O=C=O
InChIInChI=1S/C23H28N2O3.C23H29NO2.C22H29N.C20H25NO.C18H20BNO4.C17H27NO.C12H17BO2.C10H13BO2.CO2.CH4/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;1-23(2,3)19-12-10-18(11-13-19)20-15-24(16-21(20)22(25)26-4)14-17-8-6-5-7-9-17;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)17-15-9-8-14(10-16(15)19(22)24-17)20-18(21)23-11-13-6-4-3-5-7-13;1-12(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;1-7(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;5-13,20-21H,14-16H2,1-4H3;5-13,17,21H,14-16H2,1-4H3;4-8,12-16H,9-11H2,1-3H3;3-10,12,17,22H,11H2,1-2H3,(H,20,21);9-13H,7-8H2,1-6H3;5-8,12,14H,4H2,1-3H3;3-7,10,12H,1-2H3;;1H4/t21-;20?,21-;17-,21?;16-;;13-;;;;/m0000.0..../s1
InChIKeyJVGBNWUZLRWORZ-GWKFXQDESA-N
MW2361.62 g/mol
LogP28.84
Rot. Bonds33

About (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;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;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methane;methyl (3R)-1-benzyl-4-(4-tert-butylphenyl)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 N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;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;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methane;methyl (3R)-1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one (PubChem CID 159034142) has the molecular formula C147H192B3N7O17 and a molecular weight of 2361.62 g/mol. Its IUPAC name is (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;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;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methane;methyl (3R)-1-benzyl-4-(4-tert-butylphenyl)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 N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;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;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methane;methyl (3R)-1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one
PubChem CID159034142
Molecular FormulaC147H192B3N7O17
Molecular Weight2361.62 g/mol
Exact Mass2360.47
IUPAC Name(4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;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;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methane;methyl (3R)-1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one
SMILESC.CC(C)C1OB(O)c2cc(NC(=O)OCc3ccccc3)ccc21.CC(C)C1OB(O)c2ccccc21.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)C)cc1.C[C@H]1CN(Cc2ccccc2)CC1c1cccc(C(C)(C)C)c1.O=C=O
InChIInChI=1S/C23H28N2O3.C23H29NO2.C22H29N.C20H25NO.C18H20BNO4.C17H27NO.C12H17BO2.C10H13BO2.CO2.CH4/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;1-23(2,3)19-12-10-18(11-13-19)20-15-24(16-21(20)22(25)26-4)14-17-8-6-5-7-9-17;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)17-15-9-8-14(10-16(15)19(22)24-17)20-18(21)23-11-13-6-4-3-5-7-13;1-12(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;1-7(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;5-13,20-21H,14-16H2,1-4H3;5-13,17,21H,14-16H2,1-4H3;4-8,12-16H,9-11H2,1-3H3;3-10,12,17,22H,11H2,1-2H3,(H,20,21);9-13H,7-8H2,1-6H3;5-8,12,14H,4H2,1-3H3;3-7,10,12H,1-2H3;;1H4/t21-;20?,21-;17-,21?;16-;;13-;;;;/m0000.0..../s1
InChIKeyJVGBNWUZLRWORZ-GWKFXQDESA-N
XLogP28.84
TPSA313.05 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds33
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002361.62
LogP ≤ 528.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;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;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methane;methyl (3R)-1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;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;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methane;methyl (3R)-1-benzyl-4-(4-tert-butylphenyl)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 N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;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;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methane;methyl (3R)-1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one (CID 159034142) is (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;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;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methane;methyl (3R)-1-benzyl-4-(4-tert-butylphenyl)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 N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;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;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methane;methyl (3R)-1-benzyl-4-(4-tert-butylphenyl)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 N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;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;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methane;methyl (3R)-1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one is C.CC(C)C1OB(O)c2cc(NC(=O)OCc3ccccc3)ccc21.CC(C)C1OB(O)c2ccccc21.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)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 N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;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;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methane;methyl (3R)-1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one?
The InChIKey is JVGBNWUZLRWORZ-GWKFXQDESA-N. The full InChI is InChI=1S/C23H28N2O3.C23H29NO2.C22H29N.C20H25NO.C18H20BNO4.C17H27NO.C12H17BO2.C10H13BO2.CO2.CH4/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;1-23(2,3)19-12-10-18(11-13-19)20-15-24(16-21(20)22(25)26-4)14-17-8-6-5-7-9-17;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)17-15-9-8-14(10-16(15)19(22)24-17)20-18(21)23-11-13-6-4-3-5-7-13;1-12(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;1-7(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;5-13,20-21H,14-16H2,1-4H3;5-13,17,21H,14-16H2,1-4H3;4-8,12-16H,9-11H2,1-3H3;3-10,12,17,22H,11H2,1-2H3,(H,20,21);9-13H,7-8H2,1-6H3;5-8,12,14H,4H2,1-3H3;3-7,10,12H,1-2H3;;1H4/t21-;20?,21-;17-,21?;16-;;13-;;;;/m0000.0..../s1.
What are the key properties of (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;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;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methane;methyl (3R)-1-benzyl-4-(4-tert-butylphenyl)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 N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;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;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methane;methyl (3R)-1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one has a molecular weight of 2361.62 g/mol, XLogP of 28.84, 33 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;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;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methane;methyl (3R)-1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one is sourced from PubChem (CID 159034142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).