(4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;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

C80H101BN4O9 — CID 161131147

IUPAC(4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;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
SMILESCC(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
InChIInChI=1S/C23H28N2O3.C22H27NO2.C22H29N.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;1-17-14-23(15-18-9-6-5-7-10-18)16-21(17)19-11-8-12-20(13-19)22(2,3)4;1-4-12-10-7-9(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;5-13,17,21H,14-16H2,1-4H3;5-8,12,14H,4H2,1-3H3;/t21-;20?,21-;17-,21?;;/m000../s1
InChIKeyUMEYFJSAXOVBIG-NNWDNAICSA-N
MW1273.52 g/mol
LogP15.32
Rot. Bonds17

About (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;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

(4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;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 (PubChem CID 161131147) has the molecular formula C80H101BN4O9 and a molecular weight of 1273.52 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;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.

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;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
PubChem CID161131147
Molecular FormulaC80H101BN4O9
Molecular Weight1273.52 g/mol
Exact Mass1272.77
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;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
SMILESCC(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
InChIInChI=1S/C23H28N2O3.C22H27NO2.C22H29N.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;1-17-14-23(15-18-9-6-5-7-10-18)16-21(17)19-11-8-12-20(13-19)22(2,3)4;1-4-12-10-7-9(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;5-13,17,21H,14-16H2,1-4H3;5-8,12,14H,4H2,1-3H3;/t21-;20?,21-;17-,21?;;/m000../s1
InChIKeyUMEYFJSAXOVBIG-NNWDNAICSA-N
XLogP15.32
TPSA155.88 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001273.52
LogP ≤ 515.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;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 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 (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;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?
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;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 (CID 161131147) is (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;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.
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;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?
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;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 is 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;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?
The InChIKey is UMEYFJSAXOVBIG-NNWDNAICSA-N. The full InChI is InChI=1S/C23H28N2O3.C22H27NO2.C22H29N.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;1-17-14-23(15-18-9-6-5-7-10-18)16-21(17)19-11-8-12-20(13-19)22(2,3)4;1-4-12-10-7-9(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;5-13,17,21H,14-16H2,1-4H3;5-8,12,14H,4H2,1-3H3;/t21-;20?,21-;17-,21?;;/m000../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;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?
(4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;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 has a molecular weight of 1273.52 g/mol, XLogP of 15.32, 17 rotatable bonds, 1 hydrogen bond donors, and 12 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;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 is sourced from PubChem (CID 161131147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).