tert-butyl 4-methyl-3-methylsulfanylpiperidine-1-carboxylate

C12H23NO2S — CID 151965583

IUPACtert-butyl 4-methyl-3-methylsulfanylpiperidine-1-carboxylate
SMILESCSC1CN(C(=O)OC(C)(C)C)CCC1C
InChIInChI=1S/C12H23NO2S/c1-9-6-7-13(8-10(9)16-5)11(14)15-12(2,3)4/h9-10H,6-8H2,1-5H3
InChIKeyTZOWITUSZSZLBB-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.99
Rot. Bonds1

About tert-butyl 4-methyl-3-methylsulfanylpiperidine-1-carboxylate

tert-butyl 4-methyl-3-methylsulfanylpiperidine-1-carboxylate (PubChem CID 151965583) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is tert-butyl 4-methyl-3-methylsulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-3-methylsulfanylpiperidine-1-carboxylate
PubChem CID151965583
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Nametert-butyl 4-methyl-3-methylsulfanylpiperidine-1-carboxylate
SMILESCSC1CN(C(=O)OC(C)(C)C)CCC1C
InChIInChI=1S/C12H23NO2S/c1-9-6-7-13(8-10(9)16-5)11(14)15-12(2,3)4/h9-10H,6-8H2,1-5H3
InChIKeyTZOWITUSZSZLBB-UHFFFAOYSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfanylpyrrolidine-3-carboxylic acid
CID 166872084
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl 4-methyl-3-nitropiperidine-1-carboxylate
CID 130156596
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate
CID 146427923
tert-butyl 3-[3,3-bis(methylsulfanyl)prop-2-enoyl]-4-methylpiperidine-1-carboxylate
CID 139481926
tert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]pyrrolidine-1-carboxylate
CID 103783515
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,4-dicarboxylic acid
CID 20599053
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate
CID 170975790
tert-butyl 3-methylpyrrolidine-1-carboxylate;formic acid
CID 143706686
tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate
CID 124523390

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-3-methylsulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-3-methylsulfanylpiperidine-1-carboxylate (CID 151965583) is tert-butyl 4-methyl-3-methylsulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-3-methylsulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-3-methylsulfanylpiperidine-1-carboxylate is CSC1CN(C(=O)OC(C)(C)C)CCC1C.
What is the InChIKey of tert-butyl 4-methyl-3-methylsulfanylpiperidine-1-carboxylate?
The InChIKey is TZOWITUSZSZLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-9-6-7-13(8-10(9)16-5)11(14)15-12(2,3)4/h9-10H,6-8H2,1-5H3.
What are the key properties of tert-butyl 4-methyl-3-methylsulfanylpiperidine-1-carboxylate?
tert-butyl 4-methyl-3-methylsulfanylpiperidine-1-carboxylate has a molecular weight of 245.39 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-3-methylsulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 151965583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).