tert-butyl 4-benzyl-4-(tert-butylsulfinylamino)piperidine-1-carboxylate

C21H34N2O3S — CID 135010277

IUPACtert-butyl 4-benzyl-4-(tert-butylsulfinylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccccc2)(NS(=O)C(C)(C)C)CC1
InChIInChI=1S/C21H34N2O3S/c1-19(2,3)26-18(24)23-14-12-21(13-15-23,22-27(25)20(4,5)6)16-17-10-8-7-9-11-17/h7-11,22H,12-16H2,1-6H3
InChIKeyKLZZKBLNXAUIGN-UHFFFAOYSA-N
MW394.58 g/mol
LogP4.05
Rot. Bonds4

About tert-butyl 4-benzyl-4-(tert-butylsulfinylamino)piperidine-1-carboxylate

tert-butyl 4-benzyl-4-(tert-butylsulfinylamino)piperidine-1-carboxylate (PubChem CID 135010277) has the molecular formula C21H34N2O3S and a molecular weight of 394.58 g/mol. Its IUPAC name is tert-butyl 4-benzyl-4-(tert-butylsulfinylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-benzyl-4-(tert-butylsulfinylamino)piperidine-1-carboxylate
PubChem CID135010277
Molecular FormulaC21H34N2O3S
Molecular Weight394.58 g/mol
Exact Mass394.23
IUPAC Nametert-butyl 4-benzyl-4-(tert-butylsulfinylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccccc2)(NS(=O)C(C)(C)C)CC1
InChIInChI=1S/C21H34N2O3S/c1-19(2,3)26-18(24)23-14-12-21(13-15-23,22-27(25)20(4,5)6)16-17-10-8-7-9-11-17/h7-11,22H,12-16H2,1-6H3
InChIKeyKLZZKBLNXAUIGN-UHFFFAOYSA-N
XLogP4.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
{1-[(S)-4-(Benzenesulfonyl-methyl-amino)-3-phenyl-butyl]-piperidin-4-yl}-carbamic acid tert-butyl ester
CID 44461790
tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]heptyl]carbamate
CID 53316899
tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]amino]nonyl]carbamate
CID 53318204
tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]amino]heptyl]carbamate
CID 53319561
tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]amino]hexyl]carbamate
CID 53320856
tert-butyl N-[12-[[1-(2-phenylethyl)piperidin-4-yl]amino]dodecyl]carbamate
CID 53324837
tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]amino]octyl]carbamate
CID 53326110
tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]octyl]carbamate
CID 53316900
tert-butyl N-[3-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]propyl]carbamate
CID 53318205
tert-butyl N-[5-[[1-(2-phenylethyl)piperidin-4-yl]amino]pentyl]carbamate
CID 53320210
tert-butyl N-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]propyl]carbamate
CID 53321313

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-benzyl-4-(tert-butylsulfinylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-benzyl-4-(tert-butylsulfinylamino)piperidine-1-carboxylate (CID 135010277) is tert-butyl 4-benzyl-4-(tert-butylsulfinylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-benzyl-4-(tert-butylsulfinylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-benzyl-4-(tert-butylsulfinylamino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2ccccc2)(NS(=O)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-benzyl-4-(tert-butylsulfinylamino)piperidine-1-carboxylate?
The InChIKey is KLZZKBLNXAUIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3S/c1-19(2,3)26-18(24)23-14-12-21(13-15-23,22-27(25)20(4,5)6)16-17-10-8-7-9-11-17/h7-11,22H,12-16H2,1-6H3.
What are the key properties of tert-butyl 4-benzyl-4-(tert-butylsulfinylamino)piperidine-1-carboxylate?
tert-butyl 4-benzyl-4-(tert-butylsulfinylamino)piperidine-1-carboxylate has a molecular weight of 394.58 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-benzyl-4-(tert-butylsulfinylamino)piperidine-1-carboxylate is sourced from PubChem (CID 135010277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).