tert-butyl 3-(methylsulfanylamino)piperidine-1-carboxylate

C11H22N2O2S — CID 142582835

IUPACtert-butyl 3-(methylsulfanylamino)piperidine-1-carboxylate
SMILESCSNC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H22N2O2S/c1-11(2,3)15-10(14)13-7-5-6-9(8-13)12-16-4/h9,12H,5-8H2,1-4H3
InChIKeyZIZDJKTZAJZRNO-UHFFFAOYSA-N
MW246.38 g/mol
LogP2.25
Rot. Bonds2

About tert-butyl 3-(methylsulfanylamino)piperidine-1-carboxylate

tert-butyl 3-(methylsulfanylamino)piperidine-1-carboxylate (PubChem CID 142582835) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is tert-butyl 3-(methylsulfanylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(methylsulfanylamino)piperidine-1-carboxylate
PubChem CID142582835
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Nametert-butyl 3-(methylsulfanylamino)piperidine-1-carboxylate
SMILESCSNC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H22N2O2S/c1-11(2,3)15-10(14)13-7-5-6-9(8-13)12-16-4/h9,12H,5-8H2,1-4H3
InChIKeyZIZDJKTZAJZRNO-UHFFFAOYSA-N
XLogP2.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(carbamoylamino)piperidine-1-carboxylate
CID 22357480
tert-butyl (3R)-3-(2-methylpropylamino)piperidine-1-carboxylate
CID 53256504
tert-butyl 3-[(2-methylcyclopropyl)amino]piperidine-1-carboxylate
CID 62397126
tert-butyl 3-[(2-methylsulfanylcyclopentyl)amino]piperidine-1-carboxylate
CID 103948538
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 171397391
tert-butyl 3-(ethylsulfonylamino)piperidine-1-carboxylate
CID 75994051
tert-butyl (3R)-3-[(2-methoxyacetyl)amino]piperidine-1-carboxylate
CID 53256453
tert-butyl (3S)-3-[[(E)-but-2-enoyl]amino]piperidine-1-carboxylate
CID 155353442
tert-butyl 3-(piperidin-3-ylamino)piperidine-1-carboxylate
CID 107241492
tert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate
CID 164579162
tert-butyl 3-(4-hydroxybutylamino)piperidine-1-carboxylate
CID 106840867
tert-butyl (3R)-3-[2-(dimethylamino)ethylamino]piperidine-1-carboxylate
CID 86311884

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(methylsulfanylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(methylsulfanylamino)piperidine-1-carboxylate (CID 142582835) is tert-butyl 3-(methylsulfanylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(methylsulfanylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(methylsulfanylamino)piperidine-1-carboxylate is CSNC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(methylsulfanylamino)piperidine-1-carboxylate?
The InChIKey is ZIZDJKTZAJZRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-11(2,3)15-10(14)13-7-5-6-9(8-13)12-16-4/h9,12H,5-8H2,1-4H3.
What are the key properties of tert-butyl 3-(methylsulfanylamino)piperidine-1-carboxylate?
tert-butyl 3-(methylsulfanylamino)piperidine-1-carboxylate has a molecular weight of 246.38 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(methylsulfanylamino)piperidine-1-carboxylate is sourced from PubChem (CID 142582835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).