tert-butyl N-(4,4-difluoropiperidin-1-yl)sulfonylcarbamate;tert-butyl N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbamate

C21H37F5N4O8S2 — CID 161023877

IUPACtert-butyl N-(4,4-difluoropiperidin-1-yl)sulfonylcarbamate;tert-butyl N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)N1CCC(C(F)(F)F)CC1.CC(C)(C)OC(=O)NS(=O)(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C11H19F3N2O4S.C10H18F2N2O4S/c1-10(2,3)20-9(17)15-21(18,19)16-6-4-8(5-7-16)11(12,13)14;1-9(2,3)18-8(15)13-19(16,17)14-6-4-10(11,12)5-7-14/h8H,4-7H2,1-3H3,(H,15,17);4-7H2,1-3H3,(H,13,15)
InChIKeyTYSQJECBYJUDBF-UHFFFAOYSA-N
MW632.67 g/mol
LogP3.52
Rot. Bonds4

About tert-butyl N-(4,4-difluoropiperidin-1-yl)sulfonylcarbamate;tert-butyl N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbamate

tert-butyl N-(4,4-difluoropiperidin-1-yl)sulfonylcarbamate;tert-butyl N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbamate (PubChem CID 161023877) has the molecular formula C21H37F5N4O8S2 and a molecular weight of 632.67 g/mol. Its IUPAC name is tert-butyl N-(4,4-difluoropiperidin-1-yl)sulfonylcarbamate;tert-butyl N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(4,4-difluoropiperidin-1-yl)sulfonylcarbamate;tert-butyl N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbamate
PubChem CID161023877
Molecular FormulaC21H37F5N4O8S2
Molecular Weight632.67 g/mol
Exact Mass632.20
IUPAC Nametert-butyl N-(4,4-difluoropiperidin-1-yl)sulfonylcarbamate;tert-butyl N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)N1CCC(C(F)(F)F)CC1.CC(C)(C)OC(=O)NS(=O)(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C11H19F3N2O4S.C10H18F2N2O4S/c1-10(2,3)20-9(17)15-21(18,19)16-6-4-8(5-7-16)11(12,13)14;1-9(2,3)18-8(15)13-19(16,17)14-6-4-10(11,12)5-7-14/h8H,4-7H2,1-3H3,(H,15,17);4-7H2,1-3H3,(H,13,15)
InChIKeyTYSQJECBYJUDBF-UHFFFAOYSA-N
XLogP3.52
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.67
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl N-(4,4-difluoropiperidin-1-yl)sulfonylcarbamate
CID 168931490
tert-butyl N-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonylcarbamate
CID 176878958
methyl N-(4-chloropiperidin-1-yl)sulfonylcarbamate
CID 114466190
tert-butyl N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]carbamate
CID 118874546
tert-butyl N-[[4-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)-8-azaspiro[4.5]decan-8-yl]sulfonyl]carbamate
CID 146484739
methyl N-(4-cyanopiperidin-1-yl)sulfonylcarbamate
CID 114463451
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyrrolidine-1-carboxylate
CID 166071281
tert-butyl N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]carbamate
CID 172628112
4-(trifluoromethyl)piperidine-1-sulfonamide
CID 58349803
tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-hydroxyethyl]carbamate
CID 131744619
tert-butyl (2R)-1-(methoxycarbonylsulfamoyl)pyrrolidine-2-carboxylate
CID 104929274
tert-butyl N-[2-[[4-(trifluoromethyl)cyclohexyl]amino]cyclopropyl]carbamate
CID 107238283

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4,4-difluoropiperidin-1-yl)sulfonylcarbamate;tert-butyl N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbamate?
The IUPAC name of tert-butyl N-(4,4-difluoropiperidin-1-yl)sulfonylcarbamate;tert-butyl N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbamate (CID 161023877) is tert-butyl N-(4,4-difluoropiperidin-1-yl)sulfonylcarbamate;tert-butyl N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbamate.
What is the SMILES notation for tert-butyl N-(4,4-difluoropiperidin-1-yl)sulfonylcarbamate;tert-butyl N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbamate?
The canonical SMILES for tert-butyl N-(4,4-difluoropiperidin-1-yl)sulfonylcarbamate;tert-butyl N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbamate is CC(C)(C)OC(=O)NS(=O)(=O)N1CCC(C(F)(F)F)CC1.CC(C)(C)OC(=O)NS(=O)(=O)N1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl N-(4,4-difluoropiperidin-1-yl)sulfonylcarbamate;tert-butyl N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbamate?
The InChIKey is TYSQJECBYJUDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O4S.C10H18F2N2O4S/c1-10(2,3)20-9(17)15-21(18,19)16-6-4-8(5-7-16)11(12,13)14;1-9(2,3)18-8(15)13-19(16,17)14-6-4-10(11,12)5-7-14/h8H,4-7H2,1-3H3,(H,15,17);4-7H2,1-3H3,(H,13,15).
What are the key properties of tert-butyl N-(4,4-difluoropiperidin-1-yl)sulfonylcarbamate;tert-butyl N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbamate?
tert-butyl N-(4,4-difluoropiperidin-1-yl)sulfonylcarbamate;tert-butyl N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbamate has a molecular weight of 632.67 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4,4-difluoropiperidin-1-yl)sulfonylcarbamate;tert-butyl N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbamate is sourced from PubChem (CID 161023877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).