tert-butyl N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]carbamate

C12H23FN2O4S — CID 118874546

IUPACtert-butyl N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(F)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H23FN2O4S/c1-11(2,3)19-10(16)14-9-12(13)5-7-15(8-6-12)20(4,17)18/h5-9H2,1-4H3,(H,14,16)
InChIKeyNBIDRFMBAGQGTL-UHFFFAOYSA-N
MW310.39 g/mol
LogP1.27
Rot. Bonds3

About tert-butyl N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]carbamate

tert-butyl N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]carbamate (PubChem CID 118874546) has the molecular formula C12H23FN2O4S and a molecular weight of 310.39 g/mol. Its IUPAC name is tert-butyl N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]carbamate
PubChem CID118874546
Molecular FormulaC12H23FN2O4S
Molecular Weight310.39 g/mol
Exact Mass310.14
IUPAC Nametert-butyl N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(F)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H23FN2O4S/c1-11(2,3)19-10(16)14-9-12(13)5-7-15(8-6-12)20(4,17)18/h5-9H2,1-4H3,(H,14,16)
InChIKeyNBIDRFMBAGQGTL-UHFFFAOYSA-N
XLogP1.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(4-fluoro-1-methylpiperidin-4-yl)methyl]carbamate
CID 140958930
tert-butyl N-[(1-benzoyl-4-fluoropiperidin-4-yl)methyl]carbamate
CID 67231354
tert-butyl N-[(3-fluoroazetidin-3-yl)methyl]carbamate;hydrochloride
CID 118998436
tert-butyl 4-[(2,2-dimethylpropanoylamino)methyl]-4-fluoropiperidine-1-carboxylate
CID 165433830
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55454025
tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248402
tert-butyl N-[(3-amino-1-fluorocyclohexyl)methyl]carbamate
CID 130067864
tert-butyl N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)carbamate
CID 171397407
tert-butyl N-[3-[[N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885840
tert-butyl N-[[1-hydroxy-4-(methylamino)-4-sulfamoylcyclohexyl]methyl]carbamate
CID 163947418
tert-butyl N-[(1-ethylsulfonylpiperidin-4-yl)methyl]carbamate
CID 53256443
tert-butyl N-[[2,2-difluoro-1-(iodomethyl)cyclopropyl]methyl]carbamate
CID 170915051

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]carbamate (CID 118874546) is tert-butyl N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]carbamate is CC(C)(C)OC(=O)NCC1(F)CCN(S(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]carbamate?
The InChIKey is NBIDRFMBAGQGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FN2O4S/c1-11(2,3)19-10(16)14-9-12(13)5-7-15(8-6-12)20(4,17)18/h5-9H2,1-4H3,(H,14,16).
What are the key properties of tert-butyl N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]carbamate?
tert-butyl N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]carbamate has a molecular weight of 310.39 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]carbamate is sourced from PubChem (CID 118874546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).