tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate

C12H22FNO5S — CID 22248402

IUPACtert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(COS(C)(=O)=O)CC1
InChIInChI=1S/C12H22FNO5S/c1-11(2,3)19-10(15)14-7-5-12(13,6-8-14)9-18-20(4,16)17/h5-9H2,1-4H3
InChIKeyQPQFKBRWMJIKMK-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.70
Rot. Bonds3

About tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate

tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate (PubChem CID 22248402) has the molecular formula C12H22FNO5S and a molecular weight of 311.38 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
PubChem CID22248402
Molecular FormulaC12H22FNO5S
Molecular Weight311.38 g/mol
Exact Mass311.12
IUPAC Nametert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(COS(C)(=O)=O)CC1
InChIInChI=1S/C12H22FNO5S/c1-11(2,3)19-10(15)14-7-5-12(13,6-8-14)9-18-20(4,16)17/h5-9H2,1-4H3
InChIKeyQPQFKBRWMJIKMK-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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Related Compounds

tert-butyl 4-methyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248052
tert-butyl 4-(chlorooxymethyl)-4-fluoropiperidine-1-carboxylate
CID 70885046
tert-butyl 4,4-bis(2-methylsulfonyloxyethyl)azepane-1-carboxylate
CID 86645839
tert-butyl 4-[(2,2-dimethylpropanoylamino)methyl]-4-fluoropiperidine-1-carboxylate
CID 165433830
tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 171704383
1-O-tert-butyl 4-O-methylsulfonyl 4-ethylpiperidine-1,4-dicarboxylate
CID 87223860
tert-butyl 4-(2-methylsulfonyloxyethyl)-4-(1-nitroethyl)piperidine-1-carboxylate
CID 156709813
1-O-tert-butyl 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 67487447
tert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 156538802
tert-butyl 3-(methylsulfonyloxymethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate;ethane
CID 144606682
tert-butyl 4-fluoro-4-(morpholin-4-ylmethyl)piperidine-1-carboxylate
CID 121290195
tert-butyl 1,2-dimethyl-6-azaspiro[2.5]octane-6-carboxylate
CID 58482290

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate (CID 22248402) is tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(COS(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
The InChIKey is QPQFKBRWMJIKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FNO5S/c1-11(2,3)19-10(15)14-7-5-12(13,6-8-14)9-18-20(4,16)17/h5-9H2,1-4H3.
What are the key properties of tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-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 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 22248402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).