tert-butyl (3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl (3R,4S)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate

C22H40F2N2O10S2 — CID 159086347

IUPACtert-butyl (3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl (3R,4S)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](OS(C)(=O)=O)[C@@H](F)C1.CC(C)(C)OC(=O)N1CC[C@H](OS(C)(=O)=O)[C@H](F)C1
InChIInChI=1S/2C11H20FNO5S/c2*1-11(2,3)17-10(14)13-6-5-9(8(12)7-13)18-19(4,15)16/h2*8-9H,5-7H2,1-4H3/t2*8-,9+/m10/s1
InChIKeyKBMJXAQDGRXTAC-QUOODJBBSA-N
MW594.70 g/mol
LogP2.62
Rot. Bonds4

About tert-butyl (3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl (3R,4S)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate

tert-butyl (3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl (3R,4S)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate (PubChem CID 159086347) has the molecular formula C22H40F2N2O10S2 and a molecular weight of 594.70 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl (3R,4S)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl (3R,4S)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate
PubChem CID159086347
Molecular FormulaC22H40F2N2O10S2
Molecular Weight594.70 g/mol
Exact Mass594.21
IUPAC Nametert-butyl (3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl (3R,4S)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](OS(C)(=O)=O)[C@@H](F)C1.CC(C)(C)OC(=O)N1CC[C@H](OS(C)(=O)=O)[C@H](F)C1
InChIInChI=1S/2C11H20FNO5S/c2*1-11(2,3)17-10(14)13-6-5-9(8(12)7-13)18-19(4,15)16/h2*8-9H,5-7H2,1-4H3/t2*8-,9+/m10/s1
InChIKeyKBMJXAQDGRXTAC-QUOODJBBSA-N
XLogP2.62
TPSA145.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.70
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
(3S,4S)-tert-Butyl 3-fluoro-4-((methylsulfonyl)oxy)piperidine-1-carboxylate
CID 52324472
Cis-tert-butyl 3-fluoro-4-(methylsulfonyloxy)piperidine-1-carboxylate
CID 52324473
Tert-butyl 2-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate
CID 139448087
tert-butyl (3R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate
CID 144867094
tert-butyl (3S)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate
CID 156208319
Tert-butyl 4-(1-acetyl-4-methylsulfonyloxypiperidin-1-ium-1-yl)piperidine-1-carboxylate
CID 91584526
Tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 158081515
trans-1-Boc-4-fluoro-3-(methylsulfonyloxy)piperidine
CID 159086346
Tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 159717995

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl (3R,4S)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl (3R,4S)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate (CID 159086347) is tert-butyl (3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl (3R,4S)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl (3R,4S)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl (3R,4S)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](OS(C)(=O)=O)[C@@H](F)C1.CC(C)(C)OC(=O)N1CC[C@H](OS(C)(=O)=O)[C@H](F)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl (3R,4S)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate?
The InChIKey is KBMJXAQDGRXTAC-QUOODJBBSA-N. The full InChI is InChI=1S/2C11H20FNO5S/c2*1-11(2,3)17-10(14)13-6-5-9(8(12)7-13)18-19(4,15)16/h2*8-9H,5-7H2,1-4H3/t2*8-,9+/m10/s1.
What are the key properties of tert-butyl (3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl (3R,4S)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate?
tert-butyl (3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl (3R,4S)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate has a molecular weight of 594.70 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl (3R,4S)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate is sourced from PubChem (CID 159086347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).