tert-butyl 4-[(2-thiophen-2-ylethylamino)methyl]piperidine-1-carboxylate

C17H28N2O2S — CID 103730080

IUPACtert-butyl 4-[(2-thiophen-2-ylethylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCCc2cccs2)CC1
InChIInChI=1S/C17H28N2O2S/c1-17(2,3)21-16(20)19-10-7-14(8-11-19)13-18-9-6-15-5-4-12-22-15/h4-5,12,14,18H,6-11,13H2,1-3H3
InChIKeyZLPSHEYVKOVMIZ-UHFFFAOYSA-N
MW324.49 g/mol
LogP3.53
Rot. Bonds5

About tert-butyl 4-[(2-thiophen-2-ylethylamino)methyl]piperidine-1-carboxylate

tert-butyl 4-[(2-thiophen-2-ylethylamino)methyl]piperidine-1-carboxylate (PubChem CID 103730080) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is tert-butyl 4-[(2-thiophen-2-ylethylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-thiophen-2-ylethylamino)methyl]piperidine-1-carboxylate
PubChem CID103730080
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Nametert-butyl 4-[(2-thiophen-2-ylethylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCCc2cccs2)CC1
InChIInChI=1S/C17H28N2O2S/c1-17(2,3)21-16(20)19-10-7-14(8-11-19)13-18-9-6-15-5-4-12-22-15/h4-5,12,14,18H,6-11,13H2,1-3H3
InChIKeyZLPSHEYVKOVMIZ-UHFFFAOYSA-N
XLogP3.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111350041
tert-butyl 4-[[(2-oxo-2-thiophen-2-ylethyl)amino]methyl]piperidine-1-carboxylate
CID 71630218
tert-butyl 4-(thiophen-2-ylmethylamino)piperidine-1-carboxylate
CID 43652164
tert-butyl 4-[(thiophene-2-carbonylamino)methyl]piperidine-1-carboxylate
CID 2810469
tert-butyl 4-[(1-thiophen-2-ylpropylamino)methyl]piperidine-1-carboxylate
CID 103730198
tert-butyl 4-(propylaminomethyl)piperidine-1-carboxylate
CID 66960433
tert-butyl 4-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]piperidine-1-carboxylate
CID 103730250
tert-butyl 4-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]piperidine-1-carboxylate
CID 103761220
tert-butyl 3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111349412
tert-butyl 4-[[2-(tert-butylamino)ethylamino]methyl]piperidine-1-carboxylate
CID 107446306
tert-butyl 4-[(thiophen-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 78915930
tert-butyl 4-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]piperidine-1-carboxylate
CID 103730296

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-thiophen-2-ylethylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-thiophen-2-ylethylamino)methyl]piperidine-1-carboxylate (CID 103730080) is tert-butyl 4-[(2-thiophen-2-ylethylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-thiophen-2-ylethylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-thiophen-2-ylethylamino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNCCc2cccs2)CC1.
What is the InChIKey of tert-butyl 4-[(2-thiophen-2-ylethylamino)methyl]piperidine-1-carboxylate?
The InChIKey is ZLPSHEYVKOVMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-17(2,3)21-16(20)19-10-7-14(8-11-19)13-18-9-6-15-5-4-12-22-15/h4-5,12,14,18H,6-11,13H2,1-3H3.
What are the key properties of tert-butyl 4-[(2-thiophen-2-ylethylamino)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(2-thiophen-2-ylethylamino)methyl]piperidine-1-carboxylate has a molecular weight of 324.49 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-thiophen-2-ylethylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 103730080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).