tert-butyl 4-[(thiophen-3-ylmethylamino)methyl]piperidine-1-carboxylate

C16H26N2O2S — CID 78915930

IUPACtert-butyl 4-[(thiophen-3-ylmethylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCc2ccsc2)CC1
InChIInChI=1S/C16H26N2O2S/c1-16(2,3)20-15(19)18-7-4-13(5-8-18)10-17-11-14-6-9-21-12-14/h6,9,12-13,17H,4-5,7-8,10-11H2,1-3H3
InChIKeyUFQBNGLDEWEMIK-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.48
Rot. Bonds4

About tert-butyl 4-[(thiophen-3-ylmethylamino)methyl]piperidine-1-carboxylate

tert-butyl 4-[(thiophen-3-ylmethylamino)methyl]piperidine-1-carboxylate (PubChem CID 78915930) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is tert-butyl 4-[(thiophen-3-ylmethylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(thiophen-3-ylmethylamino)methyl]piperidine-1-carboxylate
PubChem CID78915930
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Nametert-butyl 4-[(thiophen-3-ylmethylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCc2ccsc2)CC1
InChIInChI=1S/C16H26N2O2S/c1-16(2,3)20-15(19)18-7-4-13(5-8-18)10-17-11-14-6-9-21-12-14/h6,9,12-13,17H,4-5,7-8,10-11H2,1-3H3
InChIKeyUFQBNGLDEWEMIK-UHFFFAOYSA-N
XLogP3.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(2-thiophen-3-ylacetyl)amino]piperidine-1-carboxylate
CID 71629850
tert-butyl 4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111940350
tert-butyl 4-thiophen-3-ylpiperidine-1-carboxylate
CID 53426264
tert-butyl (3S)-3-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 10493804
tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97057086
tert-butyl 4-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]piperidine-1-carboxylate
CID 106380530
tert-butyl 4-[[(2-oxo-2-thiophen-2-ylethyl)amino]methyl]piperidine-1-carboxylate
CID 71630218
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl 4-[[[4-(5-formylfuran-2-yl)phenyl]methylamino]methyl]piperidine-1-carboxylate
CID 169333578
tert-butyl 4-[2-oxo-2-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]piperidine-1-carboxylate
CID 56503201
tert-butyl 4-(4-thiophen-3-ylbutyl)piperazine-1-carboxylate
CID 112717934
tert-butyl 4-[(2-thiophen-2-ylethylamino)methyl]piperidine-1-carboxylate
CID 103730080

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(thiophen-3-ylmethylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(thiophen-3-ylmethylamino)methyl]piperidine-1-carboxylate (CID 78915930) is tert-butyl 4-[(thiophen-3-ylmethylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(thiophen-3-ylmethylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(thiophen-3-ylmethylamino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNCc2ccsc2)CC1.
What is the InChIKey of tert-butyl 4-[(thiophen-3-ylmethylamino)methyl]piperidine-1-carboxylate?
The InChIKey is UFQBNGLDEWEMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-16(2,3)20-15(19)18-7-4-13(5-8-18)10-17-11-14-6-9-21-12-14/h6,9,12-13,17H,4-5,7-8,10-11H2,1-3H3.
What are the key properties of tert-butyl 4-[(thiophen-3-ylmethylamino)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(thiophen-3-ylmethylamino)methyl]piperidine-1-carboxylate has a molecular weight of 310.46 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(thiophen-3-ylmethylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 78915930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).