tert-butyl (3R)-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate

C15H20FNO4S — CID 66569647

IUPACtert-butyl (3R)-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO4S/c1-15(2,3)21-14(18)17-9-8-13(10-17)22(19,20)12-6-4-11(16)5-7-12/h4-7,13H,8-10H2,1-3H3/t13-/m1/s1
InChIKeySRDWIHGJVMGGGW-CYBMUJFWSA-N
MW329.39 g/mol
LogP2.61
Rot. Bonds2

About tert-butyl (3R)-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate

tert-butyl (3R)-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate (PubChem CID 66569647) has the molecular formula C15H20FNO4S and a molecular weight of 329.39 g/mol. Its IUPAC name is tert-butyl (3R)-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
PubChem CID66569647
Molecular FormulaC15H20FNO4S
Molecular Weight329.39 g/mol
Exact Mass329.11
IUPAC Nametert-butyl (3R)-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO4S/c1-15(2,3)21-14(18)17-9-8-13(10-17)22(19,20)12-6-4-11(16)5-7-12/h4-7,13H,8-10H2,1-3H3/t13-/m1/s1
InChIKeySRDWIHGJVMGGGW-CYBMUJFWSA-N
XLogP2.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-Fluorophenyl)sulfonylpyrrolidin-1-yl]ethanone
CID 57393121
1-[3-(4-Fluorophenyl)sulfonylpyrrolidin-1-yl]propan-1-one
CID 57396619
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
Tert-butyl 3-(2,2-difluoro-2-(phenylsulfonyl)ethyl)-4-methylpyrrolidine-1-carboxylate
CID 163297752
Tert-butyl 3-(4-fluorophenyl)sulfanyl-4-fluorosulfonylpiperidine-1-carboxylate
CID 164671381
[(Phenylsulfonyl)acetyl]pyrrolidine
CID 21696061
methyl [(S)-1-(o-fluorophenylsulfonyl)-3-pyrrolidinylthio]acetate
CID 99982601
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
4-(4-Fluoro-benzenesulfonyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 11024351
Tert-butyl 4-(4-fluorophenyl)sulfinylpiperidine-1-carboxylate
CID 11695564

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate (CID 66569647) is tert-butyl (3R)-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl (3R)-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?
The InChIKey is SRDWIHGJVMGGGW-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20FNO4S/c1-15(2,3)21-14(18)17-9-8-13(10-17)22(19,20)12-6-4-11(16)5-7-12/h4-7,13H,8-10H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?
tert-butyl (3R)-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate has a molecular weight of 329.39 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 66569647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).