tert-butyl (2S)-2-[(E)-2-(benzenesulfonyl)ethenyl]pyrrolidine-1-carboxylate

C17H23NO4S — CID 10711993

IUPACtert-butyl (2S)-2-[(E)-2-(benzenesulfonyl)ethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H23NO4S/c1-17(2,3)22-16(19)18-12-7-8-14(18)11-13-23(20,21)15-9-5-4-6-10-15/h4-6,9-11,13-14H,7-8,12H2,1-3H3/b13-11+/t14-/m0/s1
InChIKeyRWFXJNBRONWHJA-CMPYXILNSA-N
MW337.44 g/mol
LogP3.37
Rot. Bonds3

About tert-butyl (2S)-2-[(E)-2-(benzenesulfonyl)ethenyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(E)-2-(benzenesulfonyl)ethenyl]pyrrolidine-1-carboxylate (PubChem CID 10711993) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(E)-2-(benzenesulfonyl)ethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(E)-2-(benzenesulfonyl)ethenyl]pyrrolidine-1-carboxylate
PubChem CID10711993
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Nametert-butyl (2S)-2-[(E)-2-(benzenesulfonyl)ethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H23NO4S/c1-17(2,3)22-16(19)18-12-7-8-14(18)11-13-23(20,21)15-9-5-4-6-10-15/h4-6,9-11,13-14H,7-8,12H2,1-3H3/b13-11+/t14-/m0/s1
InChIKeyRWFXJNBRONWHJA-CMPYXILNSA-N
XLogP3.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl 2-(2-chloroethenyl)pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(E)-2-(benzenesulfonyl)ethenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(E)-2-(benzenesulfonyl)ethenyl]pyrrolidine-1-carboxylate (CID 10711993) is tert-butyl (2S)-2-[(E)-2-(benzenesulfonyl)ethenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(E)-2-(benzenesulfonyl)ethenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(E)-2-(benzenesulfonyl)ethenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[(E)-2-(benzenesulfonyl)ethenyl]pyrrolidine-1-carboxylate?
The InChIKey is RWFXJNBRONWHJA-CMPYXILNSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-17(2,3)22-16(19)18-12-7-8-14(18)11-13-23(20,21)15-9-5-4-6-10-15/h4-6,9-11,13-14H,7-8,12H2,1-3H3/b13-11+/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(E)-2-(benzenesulfonyl)ethenyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(E)-2-(benzenesulfonyl)ethenyl]pyrrolidine-1-carboxylate has a molecular weight of 337.44 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(E)-2-(benzenesulfonyl)ethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10711993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).