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

C16H20F3NO2S — CID 156543555

IUPACtert-butyl 3-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C16H20F3NO2S/c1-15(2,3)22-14(21)20-9-8-11(10-20)23-13-7-5-4-6-12(13)16(17,18)19/h4-7,11H,8-10H2,1-3H3
InChIKeyWDJZQPNVHNLXDH-UHFFFAOYSA-N
MW347.40 g/mol
LogP4.81
Rot. Bonds2

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

tert-butyl 3-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carboxylate (PubChem CID 156543555) has the molecular formula C16H20F3NO2S and a molecular weight of 347.40 g/mol. Its IUPAC name is tert-butyl 3-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carboxylate
PubChem CID156543555
Molecular FormulaC16H20F3NO2S
Molecular Weight347.40 g/mol
Exact Mass347.12
IUPAC Nametert-butyl 3-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C16H20F3NO2S/c1-15(2,3)22-14(21)20-9-8-11(10-20)23-13-7-5-4-6-12(13)16(17,18)19/h4-7,11H,8-10H2,1-3H3
InChIKeyWDJZQPNVHNLXDH-UHFFFAOYSA-N
XLogP4.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate
CID 169320002
tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate
CID 118159157
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804
tert-butyl (3S)-3-[cyclohexyl-[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 58646901
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 24902819
tert-butyl (3S,4R)-3-amino-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872209
tert-butyl 4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 55987776
tert-butyl (3S)-3-benzoylsulfanylpyrrolidine-1-carboxylate
CID 54255265
tert-butyl (3S)-3-[1-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 166105200
tert-butyl (3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 175699659
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 169223787
tert-butyl (3S)-3-[propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate
CID 69146048

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carboxylate (CID 156543555) is tert-butyl 3-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Sc2ccccc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carboxylate?
The InChIKey is WDJZQPNVHNLXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO2S/c1-15(2,3)22-14(21)20-9-8-11(10-20)23-13-7-5-4-6-12(13)16(17,18)19/h4-7,11H,8-10H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carboxylate?
tert-butyl 3-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carboxylate has a molecular weight of 347.40 g/mol, XLogP of 4.81, 2 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]sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 156543555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).