tert-butyl (2S)-1-ethenylsulfonylpyrrolidine-2-carboxylate

C11H19NO4S — CID 14181424

IUPACtert-butyl (2S)-1-ethenylsulfonylpyrrolidine-2-carboxylate
SMILESC=CS(=O)(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4S/c1-5-17(14,15)12-8-6-7-9(12)10(13)16-11(2,3)4/h5,9H,1,6-8H2,2-4H3/t9-/m0/s1
InChIKeyRPOFHGROZUSZFM-VIFPVBQESA-N
MW261.34 g/mol
LogP1.27
Rot. Bonds3

About tert-butyl (2S)-1-ethenylsulfonylpyrrolidine-2-carboxylate

tert-butyl (2S)-1-ethenylsulfonylpyrrolidine-2-carboxylate (PubChem CID 14181424) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is tert-butyl (2S)-1-ethenylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-ethenylsulfonylpyrrolidine-2-carboxylate
PubChem CID14181424
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Nametert-butyl (2S)-1-ethenylsulfonylpyrrolidine-2-carboxylate
SMILESC=CS(=O)(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4S/c1-5-17(14,15)12-8-6-7-9(12)10(13)16-11(2,3)4/h5,9H,1,6-8H2,2-4H3/t9-/m0/s1
InChIKeyRPOFHGROZUSZFM-VIFPVBQESA-N
XLogP1.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-ethenylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-ethenylsulfonylpyrrolidine-2-carboxylate (CID 14181424) is tert-butyl (2S)-1-ethenylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-ethenylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-ethenylsulfonylpyrrolidine-2-carboxylate is C=CS(=O)(=O)N1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-ethenylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is RPOFHGROZUSZFM-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19NO4S/c1-5-17(14,15)12-8-6-7-9(12)10(13)16-11(2,3)4/h5,9H,1,6-8H2,2-4H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-1-ethenylsulfonylpyrrolidine-2-carboxylate?
tert-butyl (2S)-1-ethenylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 261.34 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-ethenylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 14181424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).