tert-butyl (3R,5S)-3-(4-fluorophenyl)-5-sulfamoylpiperidine-1-carboxylate

C16H23FN2O4S — CID 134552979

IUPACtert-butyl (3R,5S)-3-(4-fluorophenyl)-5-sulfamoylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2ccc(F)cc2)C[C@H](S(N)(=O)=O)C1
InChIInChI=1S/C16H23FN2O4S/c1-16(2,3)23-15(20)19-9-12(8-14(10-19)24(18,21)22)11-4-6-13(17)7-5-11/h4-7,12,14H,8-10H2,1-3H3,(H2,18,21,22)/t12-,14-/m0/s1
InChIKeyVQRPKFKEQGLTAR-JSGCOSHPSA-N
MW358.44 g/mol
LogP2.21
Rot. Bonds2

About tert-butyl (3R,5S)-3-(4-fluorophenyl)-5-sulfamoylpiperidine-1-carboxylate

tert-butyl (3R,5S)-3-(4-fluorophenyl)-5-sulfamoylpiperidine-1-carboxylate (PubChem CID 134552979) has the molecular formula C16H23FN2O4S and a molecular weight of 358.44 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-(4-fluorophenyl)-5-sulfamoylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3-(4-fluorophenyl)-5-sulfamoylpiperidine-1-carboxylate
PubChem CID134552979
Molecular FormulaC16H23FN2O4S
Molecular Weight358.44 g/mol
Exact Mass358.14
IUPAC Nametert-butyl (3R,5S)-3-(4-fluorophenyl)-5-sulfamoylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2ccc(F)cc2)C[C@H](S(N)(=O)=O)C1
InChIInChI=1S/C16H23FN2O4S/c1-16(2,3)23-15(20)19-9-12(8-14(10-19)24(18,21)22)11-4-6-13(17)7-5-11/h4-7,12,14H,8-10H2,1-3H3,(H2,18,21,22)/t12-,14-/m0/s1
InChIKeyVQRPKFKEQGLTAR-JSGCOSHPSA-N
XLogP2.21
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

{1-[(S)-4-(Benzenesulfonyl-methyl-amino)-3-phenyl-butyl]-piperidin-4-yl}-ethyl-carbamic acid tert-butyl ester
CID 44461561
Tert-butyl [1-(benzylsulfonyl)piperidin-4-yl]methylcarbamate
CID 24761445
Tert-butyl 4-[(benzylsulfonyl)carbamoyl]piperidine-1-carboxylate
CID 44389190
Carbamic acid, ethyl[1-[4-[methyl(phenylsulfonyl)amino]-3-phenylbutyl]-4-piperidinyl]-, 1,1-dimethylethyl ester
CID 478433
Tert-butyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 11312007
1-Boc-3-(4-fluorophenyl)piperidine
CID 122234266
Tert-butyl 4-(2-((3-fluorophenyl)methylsulfonamido)ethyl)piperazine-1-carboxylate
CID 49677441
4-{3-[2-(2-Fluorophenyl)ethyl]-1-piperidinyl}-4-oxo-1-butanesulfonamide
CID 56869161
Methyl 4-({[4-(trifluoromethyl)phenyl]methanesulfonamido}methyl)piperidine-1-carboxylate
CID 71786831
[1-[2-(2-Fluorophenyl)-2-methylpropanoyl]piperidin-4-yl]methanesulfonamide
CID 72019017
2-[4-(3,4-difluorophenyl)piperidin-1-yl]-N-methyl-2-oxoethanesulfonamide
CID 84586110
tert-butyl N-benzyl-N-[[(3S)-4-fluoro-1,1-dioxo-3,6-dihydro-2H-thiopyran-3-yl]methyl]carbamate
CID 139044803

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3-(4-fluorophenyl)-5-sulfamoylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-3-(4-fluorophenyl)-5-sulfamoylpiperidine-1-carboxylate (CID 134552979) is tert-butyl (3R,5S)-3-(4-fluorophenyl)-5-sulfamoylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-3-(4-fluorophenyl)-5-sulfamoylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-3-(4-fluorophenyl)-5-sulfamoylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](c2ccc(F)cc2)C[C@H](S(N)(=O)=O)C1.
What is the InChIKey of tert-butyl (3R,5S)-3-(4-fluorophenyl)-5-sulfamoylpiperidine-1-carboxylate?
The InChIKey is VQRPKFKEQGLTAR-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H23FN2O4S/c1-16(2,3)23-15(20)19-9-12(8-14(10-19)24(18,21)22)11-4-6-13(17)7-5-11/h4-7,12,14H,8-10H2,1-3H3,(H2,18,21,22)/t12-,14-/m0/s1.
What are the key properties of tert-butyl (3R,5S)-3-(4-fluorophenyl)-5-sulfamoylpiperidine-1-carboxylate?
tert-butyl (3R,5S)-3-(4-fluorophenyl)-5-sulfamoylpiperidine-1-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3-(4-fluorophenyl)-5-sulfamoylpiperidine-1-carboxylate is sourced from PubChem (CID 134552979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).