tert-butyl (2S,4R)-4-fluoro-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate

C11H20FNO5S — CID 86673831

IUPACtert-butyl (2S,4R)-4-fluoro-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1COS(C)(=O)=O
InChIInChI=1S/C11H20FNO5S/c1-11(2,3)18-10(14)13-6-8(12)5-9(13)7-17-19(4,15)16/h8-9H,5-7H2,1-4H3/t8-,9+/m1/s1
InChIKeyZJCNXSGPDYORFU-BDAKNGLRSA-N
MW297.35 g/mol
LogP1.31
Rot. Bonds3

About tert-butyl (2S,4R)-4-fluoro-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-fluoro-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 86673831) has the molecular formula C11H20FNO5S and a molecular weight of 297.35 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-fluoro-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
PubChem CID86673831
Molecular FormulaC11H20FNO5S
Molecular Weight297.35 g/mol
Exact Mass297.10
IUPAC Nametert-butyl (2S,4R)-4-fluoro-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1COS(C)(=O)=O
InChIInChI=1S/C11H20FNO5S/c1-11(2,3)18-10(14)13-6-8(12)5-9(13)7-17-19(4,15)16/h8-9H,5-7H2,1-4H3/t8-,9+/m1/s1
InChIKeyZJCNXSGPDYORFU-BDAKNGLRSA-N
XLogP1.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate (CID 86673831) is tert-butyl (2S,4R)-4-fluoro-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-fluoro-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1COS(C)(=O)=O.
What is the InChIKey of tert-butyl (2S,4R)-4-fluoro-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is ZJCNXSGPDYORFU-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H20FNO5S/c1-11(2,3)18-10(14)13-6-8(12)5-9(13)7-17-19(4,15)16/h8-9H,5-7H2,1-4H3/t8-,9+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-fluoro-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-fluoro-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 297.35 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-fluoro-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 86673831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).