tert-butyl 3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate

C17H22F3NO2S — CID 169320002

IUPACtert-butyl 3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CSc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C17H22F3NO2S/c1-16(2,3)23-15(22)21-9-8-12(10-21)11-24-14-7-5-4-6-13(14)17(18,19)20/h4-7,12H,8-11H2,1-3H3
InChIKeyXQPSZTYOSLHYLX-UHFFFAOYSA-N
MW361.43 g/mol
LogP5.05
Rot. Bonds3

About tert-butyl 3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate (PubChem CID 169320002) has the molecular formula C17H22F3NO2S and a molecular weight of 361.43 g/mol. Its IUPAC name is tert-butyl 3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate
PubChem CID169320002
Molecular FormulaC17H22F3NO2S
Molecular Weight361.43 g/mol
Exact Mass361.13
IUPAC Nametert-butyl 3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CSc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C17H22F3NO2S/c1-16(2,3)23-15(22)21-9-8-12(10-21)11-24-14-7-5-4-6-13(14)17(18,19)20/h4-7,12H,8-11H2,1-3H3
InChIKeyXQPSZTYOSLHYLX-UHFFFAOYSA-N
XLogP5.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.43
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carboxylate
CID 156543555
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 24902819
tert-butyl (3R)-3-(pyrimidin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 97031953
tert-butyl (3S)-3-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 170742063
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 169223787
tert-butyl (3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 175699659
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804
tert-butyl (3S,4R)-3-amino-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872209
tert-butyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate
CID 56794395
tert-butyl (3S)-3-(pyridin-2-ylsulfanylmethyl)piperidine-1-carboxylate
CID 86331864
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate (CID 169320002) is tert-butyl 3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CSc2ccccc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is XQPSZTYOSLHYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO2S/c1-16(2,3)23-15(22)21-9-8-12(10-21)11-24-14-7-5-4-6-13(14)17(18,19)20/h4-7,12H,8-11H2,1-3H3.
What are the key properties of tert-butyl 3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 361.43 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169320002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).