tert-butyl (3R,4R)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate

C12H22FNO5S — CID 95479899

IUPACtert-butyl (3R,4R)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](COS(C)(=O)=O)[C@@H](F)C1
InChIInChI=1S/C12H22FNO5S/c1-12(2,3)19-11(15)14-6-5-9(10(13)7-14)8-18-20(4,16)17/h9-10H,5-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyDVADQFSVWWQVQN-ZJUUUORDSA-N
MW311.38 g/mol
LogP1.56
Rot. Bonds3

About tert-butyl (3R,4R)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate

tert-butyl (3R,4R)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate (PubChem CID 95479899) has the molecular formula C12H22FNO5S and a molecular weight of 311.38 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
PubChem CID95479899
Molecular FormulaC12H22FNO5S
Molecular Weight311.38 g/mol
Exact Mass311.12
IUPAC Nametert-butyl (3R,4R)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](COS(C)(=O)=O)[C@@H](F)C1
InChIInChI=1S/C12H22FNO5S/c1-12(2,3)19-11(15)14-6-5-9(10(13)7-14)8-18-20(4,16)17/h9-10H,5-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyDVADQFSVWWQVQN-ZJUUUORDSA-N
XLogP1.56
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 ≤ 51.56
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

1-(tert-Butoxycarbonyl)-4-(methanesulfonyloxy)piperidine
CID 4184869
N-Boc-3-mesyloxypiperidine
CID 568122
Tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 2765838
Tert-butyl 4-[(trifluoromethanesulfonyloxy)methyl]piperidine-1-carboxylate
CID 56973575
tert-Butyl 4-(2-((methanesulfonyl)oxy)ethyl)piperidine-1-carboxylate
CID 15229596
Tert-butyl 4-[(fluorosulfonyl)methyl]piperidine-1-carboxylate
CID 115051750
Tert-butyl 4-[(chlorosulfonyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 119031496
4-Fluoro-4-(methylsulfonyloxymethyl)-1-piperidinecarboxylic acid tert-butyl ester
CID 22248402
(R)-1-N-Boc-3-methanesulfonyloxypiperidine
CID 29939737
Tert-butyl 3-fluoro-4-(methylsulfonyloxy)piperidine-1-carboxylate
CID 45489898
Tert-butyl cis-3-fluoro-4-(methylsulfonyloxy)piperidine-1-carboxylate
CID 52324470
tert-butyl (3R,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate
CID 52324471

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate (CID 95479899) is tert-butyl (3R,4R)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](COS(C)(=O)=O)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
The InChIKey is DVADQFSVWWQVQN-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H22FNO5S/c1-12(2,3)19-11(15)14-6-5-9(10(13)7-14)8-18-20(4,16)17/h9-10H,5-8H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
tert-butyl (3R,4R)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 95479899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).