ethyl (2R,5S)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid

C22H26F3NO5S — CID 168719729

IUPACethyl (2R,5S)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid
SMILESCCOC(=O)[C@H]1CC[C@@H](Cc2ccc(C(F)(F)F)cc2)N1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H18F3NO2.C7H8O3S/c1-2-21-14(20)13-8-7-12(19-13)9-10-3-5-11(6-4-10)15(16,17)18;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,12-13,19H,2,7-9H2,1H3;2-5H,1H3,(H,8,9,10)/t12-,13+;/m0./s1
InChIKeyAQJWCSCDBOPABS-JHEYCYPBSA-N
MW473.51 g/mol
LogP4.17
Rot. Bonds5

About ethyl (2R,5S)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid

ethyl (2R,5S)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid (PubChem CID 168719729) has the molecular formula C22H26F3NO5S and a molecular weight of 473.51 g/mol. Its IUPAC name is ethyl (2R,5S)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Nameethyl (2R,5S)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid
PubChem CID168719729
Molecular FormulaC22H26F3NO5S
Molecular Weight473.51 g/mol
Exact Mass473.15
IUPAC Nameethyl (2R,5S)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid
SMILESCCOC(=O)[C@H]1CC[C@@H](Cc2ccc(C(F)(F)F)cc2)N1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H18F3NO2.C7H8O3S/c1-2-21-14(20)13-8-7-12(19-13)9-10-3-5-11(6-4-10)15(16,17)18;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,12-13,19H,2,7-9H2,1H3;2-5H,1H3,(H,8,9,10)/t12-,13+;/m0./s1
InChIKeyAQJWCSCDBOPABS-JHEYCYPBSA-N
XLogP4.17
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid
CID 171338374
ethyl 5-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid
CID 171338387
[4-(trifluoromethyl)phenyl]methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55443512
ethyl 9-(2-ethoxy-2-oxoethyl)-7-oxo-9-azabicyclo[3.3.1]nonane-3-carboxylate;4-(trifluoromethyl)benzenesulfonic acid
CID 11511986
ethyl (2R,5S)-5-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate;hydrochloride
CID 168719738
4-methylbenzenesulfonic acid;3-[[2-methyl-4-(trifluoromethyl)phenyl]methoxy]azetidine
CID 130475856
6-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-sulfonamide
CID 106778827
ethyl 5-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 117273935
ethyl 4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxylate
CID 122476650
diethyl pyrrolidine-2,5-dicarboxylate
CID 13228037
ethyl (2S,4S,5S)-4-nitro-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 15468539
benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid
CID 88501986

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,5S)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid?
The IUPAC name of ethyl (2R,5S)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid (CID 168719729) is ethyl (2R,5S)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid.
What is the SMILES notation for ethyl (2R,5S)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid?
The canonical SMILES for ethyl (2R,5S)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid is CCOC(=O)[C@H]1CC[C@@H](Cc2ccc(C(F)(F)F)cc2)N1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of ethyl (2R,5S)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid?
The InChIKey is AQJWCSCDBOPABS-JHEYCYPBSA-N. The full InChI is InChI=1S/C15H18F3NO2.C7H8O3S/c1-2-21-14(20)13-8-7-12(19-13)9-10-3-5-11(6-4-10)15(16,17)18;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,12-13,19H,2,7-9H2,1H3;2-5H,1H3,(H,8,9,10)/t12-,13+;/m0./s1.
What are the key properties of ethyl (2R,5S)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid?
ethyl (2R,5S)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid has a molecular weight of 473.51 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,5S)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 168719729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).