tert-butyl 3-[2-(benzenesulfonyl)-2-fluoroethenyl]pyrrolidine-1-carboxylate

C17H22FNO4S — CID 66815419

IUPACtert-butyl 3-[2-(benzenesulfonyl)-2-fluoroethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C=C(F)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H22FNO4S/c1-17(2,3)23-16(20)19-10-9-13(12-19)11-15(18)24(21,22)14-7-5-4-6-8-14/h4-8,11,13H,9-10,12H2,1-3H3
InChIKeyRYLCXYKMELYYJF-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.53
Rot. Bonds3

About tert-butyl 3-[2-(benzenesulfonyl)-2-fluoroethenyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-(benzenesulfonyl)-2-fluoroethenyl]pyrrolidine-1-carboxylate (PubChem CID 66815419) has the molecular formula C17H22FNO4S and a molecular weight of 355.43 g/mol. Its IUPAC name is tert-butyl 3-[2-(benzenesulfonyl)-2-fluoroethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(benzenesulfonyl)-2-fluoroethenyl]pyrrolidine-1-carboxylate
PubChem CID66815419
Molecular FormulaC17H22FNO4S
Molecular Weight355.43 g/mol
Exact Mass355.13
IUPAC Nametert-butyl 3-[2-(benzenesulfonyl)-2-fluoroethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C=C(F)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H22FNO4S/c1-17(2,3)23-16(20)19-10-9-13(12-19)11-15(18)24(21,22)14-7-5-4-6-8-14/h4-8,11,13H,9-10,12H2,1-3H3
InChIKeyRYLCXYKMELYYJF-UHFFFAOYSA-N
XLogP3.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 4-(phenylsulfonyl)piperidine-1-carboxylate
CID 11067343
(4S)-3-[2-(benzenesulfonyl)-1-fluorocyclopropanecarbonyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 135062501
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 4-(2-(phenylsulfonyl)ethyl)piperidine-1-carboxylate
CID 23557498
tert-Butyl 4-((4-fluorophenyl)sulfonyl)piperidine-1-carboxylate
CID 11024351
Tert-butyl 4-[2-(4-fluorophenyl)sulfonyl-2-methylpropyl]piperidine-1-carboxylate
CID 18374747
4-(2-(4-Fluorophenylsulfonyl)ethyl)-1-tert-butoxycarbonylpiperidine
CID 18374764
tert-Butyl 4-(((4-fluorophenyl)sulfonyl)methyl)piperidine-1-carboxylate
CID 18538564
Tert-butyl 3-[fluoro-(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylate
CID 21978363

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(benzenesulfonyl)-2-fluoroethenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(benzenesulfonyl)-2-fluoroethenyl]pyrrolidine-1-carboxylate (CID 66815419) is tert-butyl 3-[2-(benzenesulfonyl)-2-fluoroethenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(benzenesulfonyl)-2-fluoroethenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(benzenesulfonyl)-2-fluoroethenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C=C(F)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-[2-(benzenesulfonyl)-2-fluoroethenyl]pyrrolidine-1-carboxylate?
The InChIKey is RYLCXYKMELYYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4S/c1-17(2,3)23-16(20)19-10-9-13(12-19)11-15(18)24(21,22)14-7-5-4-6-8-14/h4-8,11,13H,9-10,12H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(benzenesulfonyl)-2-fluoroethenyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-(benzenesulfonyl)-2-fluoroethenyl]pyrrolidine-1-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(benzenesulfonyl)-2-fluoroethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66815419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).