tert-butyl 4-methyl-4-[[(2-methylthian-3-yl)amino]methyl]piperidine-1-carboxylate

C18H34N2O2S — CID 107254571

IUPACtert-butyl 4-methyl-4-[[(2-methylthian-3-yl)amino]methyl]piperidine-1-carboxylate
SMILESCC1SCCCC1NCC1(C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H34N2O2S/c1-14-15(7-6-12-23-14)19-13-18(5)8-10-20(11-9-18)16(21)22-17(2,3)4/h14-15,19H,6-13H2,1-5H3
InChIKeyOENZAYYSTDIWCW-UHFFFAOYSA-N
MW342.55 g/mol
LogP3.90
Rot. Bonds3

About tert-butyl 4-methyl-4-[[(2-methylthian-3-yl)amino]methyl]piperidine-1-carboxylate

tert-butyl 4-methyl-4-[[(2-methylthian-3-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 107254571) has the molecular formula C18H34N2O2S and a molecular weight of 342.55 g/mol. Its IUPAC name is tert-butyl 4-methyl-4-[[(2-methylthian-3-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-4-[[(2-methylthian-3-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID107254571
Molecular FormulaC18H34N2O2S
Molecular Weight342.55 g/mol
Exact Mass342.23
IUPAC Nametert-butyl 4-methyl-4-[[(2-methylthian-3-yl)amino]methyl]piperidine-1-carboxylate
SMILESCC1SCCCC1NCC1(C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H34N2O2S/c1-14-15(7-6-12-23-14)19-13-18(5)8-10-20(11-9-18)16(21)22-17(2,3)4/h14-15,19H,6-13H2,1-5H3
InChIKeyOENZAYYSTDIWCW-UHFFFAOYSA-N
XLogP3.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-methyl-4-[[(3-methylcyclobutyl)amino]methyl]piperidine-1-carboxylate
CID 104860280
tert-butyl 4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate
CID 107241652
tert-butyl 4-methyl-4-(methylaminomethyl)piperidine-1-carboxylate
CID 131142821
tert-butyl 4-[[(3-aminocyclopentyl)amino]methyl]-4-methylpiperidine-1-carboxylate
CID 107254596
tert-butyl 3-[2-[(2-methylthiolan-3-yl)amino]ethyl]piperidine-1-carboxylate
CID 102672140
tert-butyl 4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-4-methylpiperidine-1-carboxylate
CID 107254572
tert-butyl 4-[[(1-methylcyclopentyl)methylamino]methyl]piperidine-1-carboxylate
CID 103730249
tert-butyl 4-[[(1-methylcyclopropyl)methylamino]methyl]piperidine-1-carboxylate
CID 103766065
tert-butyl 4-[(2-ethylbutylamino)methyl]-4-methylpiperidine-1-carboxylate
CID 107254611
tert-butyl (3R)-3-(aminomethyl)-3-methylpyrrolidine-1-carboxylate
CID 96566504
tert-butyl 3-(cyclopropylmethoxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 90157019
tert-butyl 4-[(cyclopent-3-ene-1-carbonylamino)methyl]-4-methylpiperidine-1-carboxylate
CID 86788331

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-4-[[(2-methylthian-3-yl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-4-[[(2-methylthian-3-yl)amino]methyl]piperidine-1-carboxylate (CID 107254571) is tert-butyl 4-methyl-4-[[(2-methylthian-3-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-4-[[(2-methylthian-3-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-4-[[(2-methylthian-3-yl)amino]methyl]piperidine-1-carboxylate is CC1SCCCC1NCC1(C)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-methyl-4-[[(2-methylthian-3-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is OENZAYYSTDIWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O2S/c1-14-15(7-6-12-23-14)19-13-18(5)8-10-20(11-9-18)16(21)22-17(2,3)4/h14-15,19H,6-13H2,1-5H3.
What are the key properties of tert-butyl 4-methyl-4-[[(2-methylthian-3-yl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-methyl-4-[[(2-methylthian-3-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 342.55 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-4-[[(2-methylthian-3-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 107254571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).