lithium;(3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid;hydroxide

C41H46F3LiN2O7 — CID 159533322

IUPAClithium;(3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid;hydroxide
SMILESCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(C)cc1.Cc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2C(=O)O)cc1.O=C(O)C(F)(F)F.[Li+].[OH-]
InChIInChI=1S/C20H23NO2.C19H21NO2.C2HF3O2.Li.H2O/c1-15-8-10-17(11-9-15)18-13-21(14-19(18)20(22)23-2)12-16-6-4-3-5-7-16;1-14-7-9-16(10-8-14)17-12-20(13-18(17)19(21)22)11-15-5-3-2-4-6-15;3-2(4,5)1(6)7;;/h3-11,18-19H,12-14H2,1-2H3;2-10,17-18H,11-13H2,1H3,(H,21,22);(H,6,7);;1H2/q;;;+1;/p-1/t18-,19+;17-,18+;;;/m00.../s1
InChIKeyIDICKGCGBHTFHR-IPMXTVSFSA-M
MW742.76 g/mol
LogP4.14
Rot. Bonds8

About lithium;(3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid;hydroxide

lithium;(3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid;hydroxide (PubChem CID 159533322) has the molecular formula C41H46F3LiN2O7 and a molecular weight of 742.76 g/mol. Its IUPAC name is lithium;(3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid;hydroxide.

Molecular Properties

Compound Namelithium;(3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid;hydroxide
PubChem CID159533322
Molecular FormulaC41H46F3LiN2O7
Molecular Weight742.76 g/mol
Exact Mass742.34
IUPAC Namelithium;(3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid;hydroxide
SMILESCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(C)cc1.Cc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2C(=O)O)cc1.O=C(O)C(F)(F)F.[Li+].[OH-]
InChIInChI=1S/C20H23NO2.C19H21NO2.C2HF3O2.Li.H2O/c1-15-8-10-17(11-9-15)18-13-21(14-19(18)20(22)23-2)12-16-6-4-3-5-7-16;1-14-7-9-16(10-8-14)17-12-20(13-18(17)19(21)22)11-15-5-3-2-4-6-15;3-2(4,5)1(6)7;;/h3-11,18-19H,12-14H2,1-2H3;2-10,17-18H,11-13H2,1H3,(H,21,22);(H,6,7);;1H2/q;;;+1;/p-1/t18-,19+;17-,18+;;;/m00.../s1
InChIKeyIDICKGCGBHTFHR-IPMXTVSFSA-M
XLogP4.14
TPSA137.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.76
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze lithium;(3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid;hydroxide with MolForge

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Related Compounds

(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 75217589
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
methyl (3R,4S)-1-benzyl-4-(2,4-dimethylphenyl)pyrrolidine-3-carboxylate
CID 143041398
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane
CID 123682469
methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate
CID 59563644
1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 75217583
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
(3S,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 51387259
methyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate
CID 18789537

Frequently Asked Questions

What is the IUPAC name of lithium;(3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid;hydroxide?
The IUPAC name of lithium;(3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid;hydroxide (CID 159533322) is lithium;(3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid;hydroxide.
What is the SMILES notation for lithium;(3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid;hydroxide?
The canonical SMILES for lithium;(3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid;hydroxide is COC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(C)cc1.Cc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2C(=O)O)cc1.O=C(O)C(F)(F)F.[Li+].[OH-].
What is the InChIKey of lithium;(3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid;hydroxide?
The InChIKey is IDICKGCGBHTFHR-IPMXTVSFSA-M. The full InChI is InChI=1S/C20H23NO2.C19H21NO2.C2HF3O2.Li.H2O/c1-15-8-10-17(11-9-15)18-13-21(14-19(18)20(22)23-2)12-16-6-4-3-5-7-16;1-14-7-9-16(10-8-14)17-12-20(13-18(17)19(21)22)11-15-5-3-2-4-6-15;3-2(4,5)1(6)7;;/h3-11,18-19H,12-14H2,1-2H3;2-10,17-18H,11-13H2,1H3,(H,21,22);(H,6,7);;1H2/q;;;+1;/p-1/t18-,19+;17-,18+;;;/m00.../s1.
What are the key properties of lithium;(3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid;hydroxide?
lithium;(3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid;hydroxide has a molecular weight of 742.76 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid;hydroxide is sourced from PubChem (CID 159533322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).