tert-butyl (2S)-1-prop-2-enylsulfonylpyrrolidine-2-carboxylate

C12H21NO4S — CID 54149268

IUPACtert-butyl (2S)-1-prop-2-enylsulfonylpyrrolidine-2-carboxylate
SMILESC=CCS(=O)(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4S/c1-5-9-18(15,16)13-8-6-7-10(13)11(14)17-12(2,3)4/h5,10H,1,6-9H2,2-4H3/t10-/m0/s1
InChIKeyOGPFXFZIZAIPGQ-JTQLQIEISA-N
MW275.37 g/mol
LogP1.31
Rot. Bonds4

About tert-butyl (2S)-1-prop-2-enylsulfonylpyrrolidine-2-carboxylate

tert-butyl (2S)-1-prop-2-enylsulfonylpyrrolidine-2-carboxylate (PubChem CID 54149268) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is tert-butyl (2S)-1-prop-2-enylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-prop-2-enylsulfonylpyrrolidine-2-carboxylate
PubChem CID54149268
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Nametert-butyl (2S)-1-prop-2-enylsulfonylpyrrolidine-2-carboxylate
SMILESC=CCS(=O)(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4S/c1-5-9-18(15,16)13-8-6-7-10(13)11(14)17-12(2,3)4/h5,10H,1,6-9H2,2-4H3/t10-/m0/s1
InChIKeyOGPFXFZIZAIPGQ-JTQLQIEISA-N
XLogP1.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-prop-2-enylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-prop-2-enylsulfonylpyrrolidine-2-carboxylate (CID 54149268) is tert-butyl (2S)-1-prop-2-enylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-prop-2-enylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-prop-2-enylsulfonylpyrrolidine-2-carboxylate is C=CCS(=O)(=O)N1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-prop-2-enylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is OGPFXFZIZAIPGQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21NO4S/c1-5-9-18(15,16)13-8-6-7-10(13)11(14)17-12(2,3)4/h5,10H,1,6-9H2,2-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-1-prop-2-enylsulfonylpyrrolidine-2-carboxylate?
tert-butyl (2S)-1-prop-2-enylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 275.37 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-prop-2-enylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 54149268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).