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

C17H22FNO4S — CID 66815643

IUPACtert-butyl 3-[(E)-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/b15-11+
InChIKeyRYLCXYKMELYYJF-RVDMUPIBSA-N
MW355.43 g/mol
LogP3.53
Rot. Bonds3

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

tert-butyl 3-[(E)-2-(benzenesulfonyl)-2-fluoroethenyl]pyrrolidine-1-carboxylate (PubChem CID 66815643) has the molecular formula C17H22FNO4S and a molecular weight of 355.43 g/mol. Its IUPAC name is tert-butyl 3-[(E)-2-(benzenesulfonyl)-2-fluoroethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(E)-2-(benzenesulfonyl)-2-fluoroethenyl]pyrrolidine-1-carboxylate
PubChem CID66815643
Molecular FormulaC17H22FNO4S
Molecular Weight355.43 g/mol
Exact Mass355.13
IUPAC Nametert-butyl 3-[(E)-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/b15-11+
InChIKeyRYLCXYKMELYYJF-RVDMUPIBSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(E)-2-(benzenesulfonyl)-2-fluoroethenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(E)-2-(benzenesulfonyl)-2-fluoroethenyl]pyrrolidine-1-carboxylate (CID 66815643) is tert-butyl 3-[(E)-2-(benzenesulfonyl)-2-fluoroethenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(E)-2-(benzenesulfonyl)-2-fluoroethenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(E)-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-[(E)-2-(benzenesulfonyl)-2-fluoroethenyl]pyrrolidine-1-carboxylate?
The InChIKey is RYLCXYKMELYYJF-RVDMUPIBSA-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/b15-11+.
What are the key properties of tert-butyl 3-[(E)-2-(benzenesulfonyl)-2-fluoroethenyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(E)-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-[(E)-2-(benzenesulfonyl)-2-fluoroethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66815643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).