(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;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

C115H149BN6O11 — CID 159144058

IUPAC(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;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)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.C16H25NO.C12H17BO2.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;1-11(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;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;8-13H,6-7H2,1-5H3;5-8,12,14H,4H2,1-3H3;/t21-;20?,21-;17-,21?;16-;13-;;/m00000../s1
InChIKeyKILMYMCTKJTVNU-CVLCOPQXSA-N
MW1802.30 g/mol
LogP23.73
Rot. Bonds31

About (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;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

(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;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 159144058) has the molecular formula C115H149BN6O11 and a molecular weight of 1802.30 g/mol. Its IUPAC name is (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;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(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;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 CID159144058
Molecular FormulaC115H149BN6O11
Molecular Weight1802.30 g/mol
Exact Mass1801.14
IUPAC Name(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;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)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.C16H25NO.C12H17BO2.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;1-11(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;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;8-13H,6-7H2,1-5H3;5-8,12,14H,4H2,1-3H3;/t21-;20?,21-;17-,21?;16-;13-;;/m00000../s1
InChIKeyKILMYMCTKJTVNU-CVLCOPQXSA-N
XLogP23.73
TPSA215.80 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001802.30
LogP ≤ 523.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (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;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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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;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 (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;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 159144058) is (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;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 (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;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 (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;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)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 (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;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 KILMYMCTKJTVNU-CVLCOPQXSA-N. The full InChI is InChI=1S/C23H28N2O3.C22H27NO2.C21H27N.C20H25NO.C16H25NO.C12H17BO2.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;1-11(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;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;8-13H,6-7H2,1-5H3;5-8,12,14H,4H2,1-3H3;/t21-;20?,21-;17-,21?;16-;13-;;/m00000../s1.
What are the key properties of (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;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?
(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;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 1802.30 g/mol, XLogP of 23.73, 31 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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;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 159144058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).