tert-butyl 3-fluoro-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylate

C12H22FNO5S — CID 178035009

IUPACtert-butyl 3-fluoro-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylate
SMILESCC(OS(C)(=O)=O)C1(F)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H22FNO5S/c1-9(19-20(5,16)17)12(13)6-7-14(8-12)10(15)18-11(2,3)4/h9H,6-8H2,1-5H3
InChIKeyLYSAFMRYMOJRCI-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.70
Rot. Bonds3

About tert-butyl 3-fluoro-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylate

tert-butyl 3-fluoro-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylate (PubChem CID 178035009) has the molecular formula C12H22FNO5S and a molecular weight of 311.38 g/mol. Its IUPAC name is tert-butyl 3-fluoro-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylate
PubChem CID178035009
Molecular FormulaC12H22FNO5S
Molecular Weight311.38 g/mol
Exact Mass311.12
IUPAC Nametert-butyl 3-fluoro-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylate
SMILESCC(OS(C)(=O)=O)C1(F)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H22FNO5S/c1-9(19-20(5,16)17)12(13)6-7-14(8-12)10(15)18-11(2,3)4/h9H,6-8H2,1-5H3
InChIKeyLYSAFMRYMOJRCI-UHFFFAOYSA-N
XLogP1.70
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.70
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 3-fluoro-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylate (CID 178035009) is tert-butyl 3-fluoro-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylate is CC(OS(C)(=O)=O)C1(F)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-fluoro-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylate?
The InChIKey is LYSAFMRYMOJRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FNO5S/c1-9(19-20(5,16)17)12(13)6-7-14(8-12)10(15)18-11(2,3)4/h9H,6-8H2,1-5H3.
What are the key properties of tert-butyl 3-fluoro-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-fluoro-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 178035009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).