tert-butyl (2S)-2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate

C16H22FNO2S — CID 86326586

IUPACtert-butyl (2S)-2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CSc1ccc(F)cc1
InChIInChI=1S/C16H22FNO2S/c1-16(2,3)20-15(19)18-10-4-5-13(18)11-21-14-8-6-12(17)7-9-14/h6-9,13H,4-5,10-11H2,1-3H3/t13-/m0/s1
InChIKeyZJWACOPMFNITSG-ZDUSSCGKSA-N
MW311.42 g/mol
LogP4.32
Rot. Bonds3

About tert-butyl (2S)-2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate (PubChem CID 86326586) has the molecular formula C16H22FNO2S and a molecular weight of 311.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate
PubChem CID86326586
Molecular FormulaC16H22FNO2S
Molecular Weight311.42 g/mol
Exact Mass311.14
IUPAC Nametert-butyl (2S)-2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CSc1ccc(F)cc1
InChIInChI=1S/C16H22FNO2S/c1-16(2,3)20-15(19)18-10-4-5-13(18)11-21-14-8-6-12(17)7-9-14/h6-9,13H,4-5,10-11H2,1-3H3/t13-/m0/s1
InChIKeyZJWACOPMFNITSG-ZDUSSCGKSA-N
XLogP4.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 4-(phenylthio)piperidine-1-carboxylate
CID 10589836
tert-butyl (4S)-4-[(R)-benzenesulfonyl(fluoro)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 138979798
tert-butyl (4S)-4-[(S)-benzenesulfonyl(fluoro)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 138979799
Ethyl 2-((phenylsulfonyl)methyl)pyrrolidine-1-carboxylate
CID 71805871
tert-butyl N-(2-fluoro-2-phenylsulfanylethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 21589686
tert-Butyl 4-((4-fluorophenyl)thio)piperidine-1-carboxylate
CID 10881491
tert-Butyl 4-((4-fluorophenyl)sulfonyl)piperidine-1-carboxylate
CID 11024351
Tert-butyl 4-(4-fluorophenyl)sulfinylpiperidine-1-carboxylate
CID 11695564
Ethyl 4-(4-fluorophenyl)sulfanylpiperidine-1-carboxylate
CID 15389205
4-(2-(4-Fluorophenylthio)eth-1-yl)-1-tert-butoxycarbonylpiperidine
CID 18187481
tert-Butyl 4-(((4-fluorophenyl)thio)methyl)piperidine-1-carboxylate
CID 18539181
tert-butyl N-[(1S,3R)-3-[(4-fluorophenyl)sulfanylmethyl]cyclopentyl]carbamate
CID 21110000

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate (CID 86326586) is tert-butyl (2S)-2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1CSc1ccc(F)cc1.
What is the InChIKey of tert-butyl (2S)-2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is ZJWACOPMFNITSG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22FNO2S/c1-16(2,3)20-15(19)18-10-4-5-13(18)11-21-14-8-6-12(17)7-9-14/h6-9,13H,4-5,10-11H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 311.42 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86326586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).