tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate

C17H24FNO4S — CID 159445241

IUPACtert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CS(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H24FNO4S/c1-17(2,3)23-16(20)19-10-4-5-13(11-19)12-24(21,22)15-8-6-14(18)7-9-15/h6-9,13H,4-5,10-12H2,1-3H3/t13-/m1/s1
InChIKeyLSRITLQXPANNRG-CYBMUJFWSA-N
MW357.45 g/mol
LogP3.25
Rot. Bonds3

About tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate (PubChem CID 159445241) has the molecular formula C17H24FNO4S and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate
PubChem CID159445241
Molecular FormulaC17H24FNO4S
Molecular Weight357.45 g/mol
Exact Mass357.14
IUPAC Nametert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CS(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H24FNO4S/c1-17(2,3)23-16(20)19-10-4-5-13(11-19)12-24(21,22)15-8-6-14(18)7-9-15/h6-9,13H,4-5,10-12H2,1-3H3/t13-/m1/s1
InChIKeyLSRITLQXPANNRG-CYBMUJFWSA-N
XLogP3.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate
CID 97172498
tert-butyl (3S)-3-[(3-bromophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 166001439
tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 72660054
tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine-1-carboxylate
CID 18374764
tert-butyl 3-[(2,4-dichlorophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 71302626
tert-butyl (3R)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]piperidine-1-carboxylate
CID 97176149
tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113239051
tert-butyl (3S)-3-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboxylate
CID 174158092
tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 97166871
tert-butyl 3-ethylazepane-1-carboxylate
CID 118248120
tert-butyl (3R)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)piperidine-1-carboxylate
CID 97172525
[3-(benzenesulfonylmethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 110661896

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate (CID 159445241) is tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](CS(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate?
The InChIKey is LSRITLQXPANNRG-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24FNO4S/c1-17(2,3)23-16(20)19-10-4-5-13(11-19)12-24(21,22)15-8-6-14(18)7-9-15/h6-9,13H,4-5,10-12H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 159445241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).