tert-butyl N-[[1-(2,6-difluorophenyl)sulfonylpiperidin-3-yl]methyl]-N-propan-2-ylcarbamate

C20H30F2N2O4S — CID 60568271

IUPACtert-butyl N-[[1-(2,6-difluorophenyl)sulfonylpiperidin-3-yl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC1CCCN(S(=O)(=O)c2c(F)cccc2F)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30F2N2O4S/c1-14(2)24(19(25)28-20(3,4)5)13-15-8-7-11-23(12-15)29(26,27)18-16(21)9-6-10-17(18)22/h6,9-10,14-15H,7-8,11-13H2,1-5H3
InChIKeyPCVNYQUNOVEAJA-UHFFFAOYSA-N
MW432.53 g/mol
LogP4.01
Rot. Bonds5

About tert-butyl N-[[1-(2,6-difluorophenyl)sulfonylpiperidin-3-yl]methyl]-N-propan-2-ylcarbamate

tert-butyl N-[[1-(2,6-difluorophenyl)sulfonylpiperidin-3-yl]methyl]-N-propan-2-ylcarbamate (PubChem CID 60568271) has the molecular formula C20H30F2N2O4S and a molecular weight of 432.53 g/mol. Its IUPAC name is tert-butyl N-[[1-(2,6-difluorophenyl)sulfonylpiperidin-3-yl]methyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(2,6-difluorophenyl)sulfonylpiperidin-3-yl]methyl]-N-propan-2-ylcarbamate
PubChem CID60568271
Molecular FormulaC20H30F2N2O4S
Molecular Weight432.53 g/mol
Exact Mass432.19
IUPAC Nametert-butyl N-[[1-(2,6-difluorophenyl)sulfonylpiperidin-3-yl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC1CCCN(S(=O)(=O)c2c(F)cccc2F)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30F2N2O4S/c1-14(2)24(19(25)28-20(3,4)5)13-15-8-7-11-23(12-15)29(26,27)18-16(21)9-6-10-17(18)22/h6,9-10,14-15H,7-8,11-13H2,1-5H3
InChIKeyPCVNYQUNOVEAJA-UHFFFAOYSA-N
XLogP4.01
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 56586751
tert-butyl N-[[1-(4-fluorobenzoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55826736
tert-butyl N-[[1-(2-aminoethyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 66566102
tert-butyl N-[[(3S)-1-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 51963418
tert-butyl N-[[1-[2-(4-methylanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55825995
tert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 66566373
tert-butyl N-[(1-cyclohex-2-en-1-ylpiperidin-3-yl)methyl]-N-propan-2-ylcarbamate
CID 56514556
tert-butyl N-[[(3R)-1-(2-hydroxyethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 96553536
tert-butyl N-[[1-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55826127
tert-butyl N-[[1-[2-[(3-bromobenzoyl)amino]acetyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55821411
ethyl (3R)-1-(2,6-difluorophenyl)sulfonylpiperidine-3-carboxylate
CID 92977544
tert-butyl N-[[(3S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 96553709

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(2,6-difluorophenyl)sulfonylpiperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[[1-(2,6-difluorophenyl)sulfonylpiperidin-3-yl]methyl]-N-propan-2-ylcarbamate (CID 60568271) is tert-butyl N-[[1-(2,6-difluorophenyl)sulfonylpiperidin-3-yl]methyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-(2,6-difluorophenyl)sulfonylpiperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[[1-(2,6-difluorophenyl)sulfonylpiperidin-3-yl]methyl]-N-propan-2-ylcarbamate is CC(C)N(CC1CCCN(S(=O)(=O)c2c(F)cccc2F)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[1-(2,6-difluorophenyl)sulfonylpiperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The InChIKey is PCVNYQUNOVEAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N2O4S/c1-14(2)24(19(25)28-20(3,4)5)13-15-8-7-11-23(12-15)29(26,27)18-16(21)9-6-10-17(18)22/h6,9-10,14-15H,7-8,11-13H2,1-5H3.
What are the key properties of tert-butyl N-[[1-(2,6-difluorophenyl)sulfonylpiperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
tert-butyl N-[[1-(2,6-difluorophenyl)sulfonylpiperidin-3-yl]methyl]-N-propan-2-ylcarbamate has a molecular weight of 432.53 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(2,6-difluorophenyl)sulfonylpiperidin-3-yl]methyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 60568271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).