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

C17H32N2O2S — CID 107255183

IUPACtert-butyl 2-methyl-4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate
SMILESCC1SCCCC1NC1CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C17H32N2O2S/c1-12-11-14(18-15-7-6-10-22-13(15)2)8-9-19(12)16(20)21-17(3,4)5/h12-15,18H,6-11H2,1-5H3
InChIKeyXBPOURKSWLKSLO-UHFFFAOYSA-N
MW328.52 g/mol
LogP3.65
Rot. Bonds2

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

tert-butyl 2-methyl-4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate (PubChem CID 107255183) has the molecular formula C17H32N2O2S and a molecular weight of 328.52 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate
PubChem CID107255183
Molecular FormulaC17H32N2O2S
Molecular Weight328.52 g/mol
Exact Mass328.22
IUPAC Nametert-butyl 2-methyl-4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate
SMILESCC1SCCCC1NC1CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C17H32N2O2S/c1-12-11-14(18-15-7-6-10-22-13(15)2)8-9-19(12)16(20)21-17(3,4)5/h12-15,18H,6-11H2,1-5H3
InChIKeyXBPOURKSWLKSLO-UHFFFAOYSA-N
XLogP3.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate
CID 107241652
tert-butyl 4-(cycloheptylamino)-2-methylpiperidine-1-carboxylate
CID 107094439
tert-butyl (2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 95913489
tert-butyl 2-methyl-4-(oxan-4-ylamino)piperidine-1-carboxylate
CID 107094474
tert-butyl 3-[(2-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate
CID 102672017
tert-butyl (2S)-4-tert-butyl-2-methylpiperidine-1-carboxylate
CID 102268017
tert-butyl (2R,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 18653318
tert-butyl 4-(3-methoxybutan-2-ylamino)-2-methylpiperidine-1-carboxylate
CID 107094441
tert-butyl 3-(cyclopropylamino)-2-methylpyrrolidine-1-carboxylate
CID 83851054
tert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate
CID 175815373
tert-butyl 2-methyl-3-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate
CID 104955727
tert-butyl 2-methyl-4-(piperidin-4-ylmethylamino)piperidine-1-carboxylate
CID 107255197

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate (CID 107255183) is tert-butyl 2-methyl-4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate is CC1SCCCC1NC1CCN(C(=O)OC(C)(C)C)C(C)C1.
What is the InChIKey of tert-butyl 2-methyl-4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate?
The InChIKey is XBPOURKSWLKSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2S/c1-12-11-14(18-15-7-6-10-22-13(15)2)8-9-19(12)16(20)21-17(3,4)5/h12-15,18H,6-11H2,1-5H3.
What are the key properties of tert-butyl 2-methyl-4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate?
tert-butyl 2-methyl-4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate has a molecular weight of 328.52 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 107255183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).