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

C17H24FNO5S — CID 178170937

IUPACtert-butyl (3R,4S)-3-fluoro-4-(4-methylsulfonylphenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(S(C)(=O)=O)cc2)[C@H](F)C1
InChIInChI=1S/C17H24FNO5S/c1-17(2,3)24-16(20)19-10-9-15(14(18)11-19)23-12-5-7-13(8-6-12)25(4,21)22/h5-8,14-15H,9-11H2,1-4H3/t14-,15+/m1/s1
InChIKeyULAAZAZLTQQCQZ-CABCVRRESA-N
MW373.45 g/mol
LogP2.82
Rot. Bonds3

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

tert-butyl (3R,4S)-3-fluoro-4-(4-methylsulfonylphenoxy)piperidine-1-carboxylate (PubChem CID 178170937) has the molecular formula C17H24FNO5S and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-fluoro-4-(4-methylsulfonylphenoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-fluoro-4-(4-methylsulfonylphenoxy)piperidine-1-carboxylate
PubChem CID178170937
Molecular FormulaC17H24FNO5S
Molecular Weight373.45 g/mol
Exact Mass373.14
IUPAC Nametert-butyl (3R,4S)-3-fluoro-4-(4-methylsulfonylphenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(S(C)(=O)=O)cc2)[C@H](F)C1
InChIInChI=1S/C17H24FNO5S/c1-17(2,3)24-16(20)19-10-9-15(14(18)11-19)23-12-5-7-13(8-6-12)25(4,21)22/h5-8,14-15H,9-11H2,1-4H3/t14-,15+/m1/s1
InChIKeyULAAZAZLTQQCQZ-CABCVRRESA-N
XLogP2.82
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(4-aminophenoxy)-3-fluoropiperidine-1-carboxylate
CID 142395386
tert-butyl 4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylate
CID 67184502
tert-butyl 3-(4-sulfamoylphenoxy)pyrrolidine-1-carboxylate
CID 167488707
tert-butyl (3R,4R)-3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate
CID 89088003
tert-butyl (3S,4S)-4-ethenoxy-3-fluoropiperidine-1-carboxylate
CID 156538377
tert-butyl (3S,4S)-4-(4-amino-2-chlorophenoxy)-3-fluoropiperidine-1-carboxylate
CID 86704517
tert-butyl (3R,4S)-3-fluoro-4-(trideuteriomethoxy)piperidine-1-carboxylate
CID 165390537
tert-butyl (3S,4S)-3-fluoro-4-(2-hydroxy-2-methylpropoxy)piperidine-1-carboxylate
CID 156538686
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl (3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 87322104
4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 83855966
tert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 125180404

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-fluoro-4-(4-methylsulfonylphenoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-fluoro-4-(4-methylsulfonylphenoxy)piperidine-1-carboxylate (CID 178170937) is tert-butyl (3R,4S)-3-fluoro-4-(4-methylsulfonylphenoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-fluoro-4-(4-methylsulfonylphenoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-fluoro-4-(4-methylsulfonylphenoxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(S(C)(=O)=O)cc2)[C@H](F)C1.
What is the InChIKey of tert-butyl (3R,4S)-3-fluoro-4-(4-methylsulfonylphenoxy)piperidine-1-carboxylate?
The InChIKey is ULAAZAZLTQQCQZ-CABCVRRESA-N. The full InChI is InChI=1S/C17H24FNO5S/c1-17(2,3)24-16(20)19-10-9-15(14(18)11-19)23-12-5-7-13(8-6-12)25(4,21)22/h5-8,14-15H,9-11H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-fluoro-4-(4-methylsulfonylphenoxy)piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-fluoro-4-(4-methylsulfonylphenoxy)piperidine-1-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-fluoro-4-(4-methylsulfonylphenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 178170937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).