tert-butyl (3S)-3-(3,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylate

C15H19F2NO4S — CID 96845384

IUPACtert-butyl (3S)-3-(3,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](S(=O)(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H19F2NO4S/c1-15(2,3)22-14(19)18-7-6-11(9-18)23(20,21)10-4-5-12(16)13(17)8-10/h4-5,8,11H,6-7,9H2,1-3H3/t11-/m0/s1
InChIKeyZLRHKQAHWITQOB-NSHDSACASA-N
MW347.38 g/mol
LogP2.75
Rot. Bonds2

About tert-butyl (3S)-3-(3,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylate

tert-butyl (3S)-3-(3,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylate (PubChem CID 96845384) has the molecular formula C15H19F2NO4S and a molecular weight of 347.38 g/mol. Its IUPAC name is tert-butyl (3S)-3-(3,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(3,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylate
PubChem CID96845384
Molecular FormulaC15H19F2NO4S
Molecular Weight347.38 g/mol
Exact Mass347.10
IUPAC Nametert-butyl (3S)-3-(3,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](S(=O)(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H19F2NO4S/c1-15(2,3)22-14(19)18-7-6-11(9-18)23(20,21)10-4-5-12(16)13(17)8-10/h4-5,8,11H,6-7,9H2,1-3H3/t11-/m0/s1
InChIKeyZLRHKQAHWITQOB-NSHDSACASA-N
XLogP2.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.75
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
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
Tert-butyl 4-[2-(4-fluorophenyl)sulfonyl-2-methylpropyl]piperidine-1-carboxylate
CID 18374747
4-(2-(4-Fluorophenylsulfonyl)ethyl)-1-tert-butoxycarbonylpiperidine
CID 18374764

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(3,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(3,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylate (CID 96845384) is tert-butyl (3S)-3-(3,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(3,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(3,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](S(=O)(=O)c2ccc(F)c(F)c2)C1.
What is the InChIKey of tert-butyl (3S)-3-(3,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylate?
The InChIKey is ZLRHKQAHWITQOB-NSHDSACASA-N. The full InChI is InChI=1S/C15H19F2NO4S/c1-15(2,3)22-14(19)18-7-6-11(9-18)23(20,21)10-4-5-12(16)13(17)8-10/h4-5,8,11H,6-7,9H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(3,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(3,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylate has a molecular weight of 347.38 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(3,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 96845384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).