tert-butyl 2-[[(S)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]pyrrolidine-1-carboxylate

C17H22F3NO3S — CID 91415980

IUPACtert-butyl 2-[[(S)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C[S@](=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO3S/c1-16(2,3)24-15(22)21-10-4-5-13(21)11-25(23)14-8-6-12(7-9-14)17(18,19)20/h6-9,13H,4-5,10-11H2,1-3H3/t13?,25-/m0/s1
InChIKeyOKWKAJUHKQKUAV-NUHHEKKLSA-N
MW377.43 g/mol
LogP4.21
Rot. Bonds3

About tert-butyl 2-[[(S)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[(S)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 91415980) has the molecular formula C17H22F3NO3S and a molecular weight of 377.43 g/mol. Its IUPAC name is tert-butyl 2-[[(S)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(S)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]pyrrolidine-1-carboxylate
PubChem CID91415980
Molecular FormulaC17H22F3NO3S
Molecular Weight377.43 g/mol
Exact Mass377.13
IUPAC Nametert-butyl 2-[[(S)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C[S@](=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO3S/c1-16(2,3)24-15(22)21-10-4-5-13(21)11-25(23)14-8-6-12(7-9-14)17(18,19)20/h6-9,13H,4-5,10-11H2,1-3H3/t13?,25-/m0/s1
InChIKeyOKWKAJUHKQKUAV-NUHHEKKLSA-N
XLogP4.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 3-(2,2-difluoro-2-(phenylsulfonyl)ethyl)-4-methylpyrrolidine-1-carboxylate
CID 163297752
(2S,SR)-2-[1-(tert-Butoxycarbonyl)-pyrrolidinyl]-p-tolylsulfinylmethyl ketone
CID 139056761
7-tert-Butoxycarbonyl-2-p-tolylsulfonyl-7-azabicyclo[2.2.1]-hepta-2-ene
CID 14936170
Tert-butyl 4-[4,4-difluoro-4-(4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate
CID 16036082
Tert-butyl 4-((4-(trifluoromethyl)phenyl)sulfonyl)piperidine-1-carboxylate
CID 18538712
Tert-butyl 4-((4-(trifluoromethyl)phenyl)thio)piperidine-1-carboxylate
CID 18539202
tert-butyl N-[1,1-difluoro-4-(4-methylphenyl)sulfonylbutan-2-yl]carbamate
CID 20477185
(3R)-1-(tert-Butoxycarbonyl)-3-[(4-fluorobenzylthio)methyl]pyrrolidine
CID 54249072
tert-butyl (3R)-3-[[fluoro(phenyl)methyl]sulfonylmethyl]pyrrolidine-1-carboxylate
CID 54450072
(3R)-1-(tert-Butoxycarbonyl)-3-[(4-fluorobenzylsulfinyl)methyl]pyrrolidine
CID 54513640
Tert-butyl 3-(1-{[3-(trifluoromethyl)phenyl]thio}ethyl)piperidine-1-carboxylate
CID 58348257
Tert-butyl 3-(1-{[3-(trifluoromethyl)phenyl]sulfonyl}ethyl)piperidine-1-carboxylate
CID 58348286

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(S)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(S)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]pyrrolidine-1-carboxylate (CID 91415980) is tert-butyl 2-[[(S)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(S)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(S)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C[S@](=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 2-[[(S)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is OKWKAJUHKQKUAV-NUHHEKKLSA-N. The full InChI is InChI=1S/C17H22F3NO3S/c1-16(2,3)24-15(22)21-10-4-5-13(21)11-25(23)14-8-6-12(7-9-14)17(18,19)20/h6-9,13H,4-5,10-11H2,1-3H3/t13?,25-/m0/s1.
What are the key properties of tert-butyl 2-[[(S)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[(S)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 377.43 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(S)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91415980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).