ethyl (2S)-1-(4-methylphenyl)sulfonyl-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate

C15H16F3NO5S — CID 56840316

IUPACethyl (2S)-1-(4-methylphenyl)sulfonyl-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@]1(C(F)(F)F)CCC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H16F3NO5S/c1-3-24-13(21)14(15(16,17)18)9-8-12(20)19(14)25(22,23)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3/t14-/m0/s1
InChIKeyLTGHJKIZSFOJAC-AWEZNQCLSA-N
MW379.36 g/mol
LogP2.17
Rot. Bonds4

About ethyl (2S)-1-(4-methylphenyl)sulfonyl-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate

ethyl (2S)-1-(4-methylphenyl)sulfonyl-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 56840316) has the molecular formula C15H16F3NO5S and a molecular weight of 379.36 g/mol. Its IUPAC name is ethyl (2S)-1-(4-methylphenyl)sulfonyl-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-(4-methylphenyl)sulfonyl-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate
PubChem CID56840316
Molecular FormulaC15H16F3NO5S
Molecular Weight379.36 g/mol
Exact Mass379.07
IUPAC Nameethyl (2S)-1-(4-methylphenyl)sulfonyl-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@]1(C(F)(F)F)CCC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H16F3NO5S/c1-3-24-13(21)14(15(16,17)18)9-8-12(20)19(14)25(22,23)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3/t14-/m0/s1
InChIKeyLTGHJKIZSFOJAC-AWEZNQCLSA-N
XLogP2.17
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 1-[(4-ethylphenyl)sulfonyl]prolinate
CID 617150
Methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 614168
N-Tosyl-l-proline methyl ester
CID 6542883
methyl (2S,4S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 46185542
methyl (2S,4R)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 135039084
ethyl (2S,4S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 18714245
ethyl (2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 57174490
(S)-4,4-Difluoro-N-tosyl-pyrrolidine-2-carboxylic Acid Methyl Ester
CID 67231646
Methyl 4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 67231647
Methyl 4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carboxylate
CID 68785086
methyl (2R,4R)-4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carboxylate
CID 68785423
Methyl 4-fluoro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 123467187

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-(4-methylphenyl)sulfonyl-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-(4-methylphenyl)sulfonyl-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate (CID 56840316) is ethyl (2S)-1-(4-methylphenyl)sulfonyl-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-(4-methylphenyl)sulfonyl-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-(4-methylphenyl)sulfonyl-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate is CCOC(=O)[C@]1(C(F)(F)F)CCC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S)-1-(4-methylphenyl)sulfonyl-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate?
The InChIKey is LTGHJKIZSFOJAC-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H16F3NO5S/c1-3-24-13(21)14(15(16,17)18)9-8-12(20)19(14)25(22,23)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3/t14-/m0/s1.
What are the key properties of ethyl (2S)-1-(4-methylphenyl)sulfonyl-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate?
ethyl (2S)-1-(4-methylphenyl)sulfonyl-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 379.36 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-(4-methylphenyl)sulfonyl-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 56840316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).