methyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]sulfanylacetate

C15H18F3NO4S2 — CID 86264316

IUPACmethyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CSC1CCN(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H18F3NO4S2/c1-23-14(20)9-24-13-5-6-19(8-13)25(21,22)10-11-3-2-4-12(7-11)15(16,17)18/h2-4,7,13H,5-6,8-10H2,1H3
InChIKeyNCVCRRCRICUELM-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.52
Rot. Bonds6

About methyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]sulfanylacetate

methyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]sulfanylacetate (PubChem CID 86264316) has the molecular formula C15H18F3NO4S2 and a molecular weight of 397.44 g/mol. Its IUPAC name is methyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]sulfanylacetate
PubChem CID86264316
Molecular FormulaC15H18F3NO4S2
Molecular Weight397.44 g/mol
Exact Mass397.06
IUPAC Namemethyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CSC1CCN(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H18F3NO4S2/c1-23-14(20)9-24-13-5-6-19(8-13)25(21,22)10-11-3-2-4-12(7-11)15(16,17)18/h2-4,7,13H,5-6,8-10H2,1H3
InChIKeyNCVCRRCRICUELM-UHFFFAOYSA-N
XLogP2.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl [(S)-1-[m-(trifluoromethyl)phenylsulfonyl]-3-pyrrolidinylthio]acetate
CID 99982698
S-ethyl 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioate
CID 15118093
Methyl 2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylacetate
CID 18723295
S-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl] ethanethioate
CID 141072306
Methyl 2-[propyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate
CID 56373847
Ethyl 2-[propyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate
CID 60213272
Methyl 2-((1-((4-fluoro-3-methylphenyl)sulfonyl)pyrrolidin-3-yl)thio)acetate
CID 86264303
Methyl 2-((1-((3-(trifluoromethyl)phenyl)sulfonyl)pyrrolidin-3-yl)thio)acetate
CID 86264309
3-(Methylsulfonyl)-1-((4-(trifluoromethyl)benzyl)sulfonyl)pyrrolidine
CID 90584738
3-(Methylsulfonyl)-1-((3-(trifluoromethyl)benzyl)sulfonyl)pyrrolidine
CID 90587073
methyl 2-[(3S)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate
CID 99982641
methyl 2-[(3R)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate
CID 99982646

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]sulfanylacetate (CID 86264316) is methyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]sulfanylacetate is COC(=O)CSC1CCN(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of methyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]sulfanylacetate?
The InChIKey is NCVCRRCRICUELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4S2/c1-23-14(20)9-24-13-5-6-19(8-13)25(21,22)10-11-3-2-4-12(7-11)15(16,17)18/h2-4,7,13H,5-6,8-10H2,1H3.
What are the key properties of methyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]sulfanylacetate?
methyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]sulfanylacetate has a molecular weight of 397.44 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 86264316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).