tert-butyl 3-[[(4-bromothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate

C17H27BrN2O2S — CID 107254661

IUPACtert-butyl 3-[[(4-bromothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate
SMILESCC1(CNCc2cc(Br)cs2)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H27BrN2O2S/c1-16(2,3)22-15(21)20-7-5-6-17(4,12-20)11-19-9-14-8-13(18)10-23-14/h8,10,19H,5-7,9,11-12H2,1-4H3
InChIKeyIDTXYQUTQLJHRM-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.64
Rot. Bonds4

About tert-butyl 3-[[(4-bromothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate

tert-butyl 3-[[(4-bromothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate (PubChem CID 107254661) has the molecular formula C17H27BrN2O2S and a molecular weight of 403.39 g/mol. Its IUPAC name is tert-butyl 3-[[(4-bromothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(4-bromothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate
PubChem CID107254661
Molecular FormulaC17H27BrN2O2S
Molecular Weight403.39 g/mol
Exact Mass402.10
IUPAC Nametert-butyl 3-[[(4-bromothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate
SMILESCC1(CNCc2cc(Br)cs2)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H27BrN2O2S/c1-16(2,3)22-15(21)20-7-5-6-17(4,12-20)11-19-9-14-8-13(18)10-23-14/h8,10,19H,5-7,9,11-12H2,1-4H3
InChIKeyIDTXYQUTQLJHRM-UHFFFAOYSA-N
XLogP4.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[[(5-cyanothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate
CID 113415210
tert-butyl 3-[[(5-iodofuran-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate
CID 107254655
tert-butyl 3-[(3-aminopropylamino)methyl]-3-methylpiperidine-1-carboxylate
CID 107254670
tert-butyl 3-[(2,2-dimethoxyethylamino)methyl]-3-methylpiperidine-1-carboxylate
CID 107254672
tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]-3-ethylpiperidine-1-carboxylate
CID 114280739
tert-butyl (3R)-3-(methoxymethyl)-3-methylpiperidine-1-carboxylate
CID 129395641
tert-butyl 3-methyl-3-[[[(1R)-1-phenylethyl]amino]methyl]piperidine-1-carboxylate
CID 134364509
tert-butyl 3-methyl-3-[(4-methylpentan-2-ylamino)methyl]piperidine-1-carboxylate
CID 104530876
tert-butyl 3-methyl-3-[(pentan-2-ylamino)methyl]piperidine-1-carboxylate
CID 104530867
tert-butyl 3-[[(3-methoxycyclobutyl)amino]methyl]-3-methylpiperidine-1-carboxylate
CID 104872140
tert-butyl (3R)-3-(aminomethyl)-3-methylpyrrolidine-1-carboxylate
CID 96566504
tert-butyl 3-methyl-3-[[1-(oxolan-3-yl)ethylamino]methyl]piperidine-1-carboxylate
CID 104537846

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(4-bromothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(4-bromothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate (CID 107254661) is tert-butyl 3-[[(4-bromothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(4-bromothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(4-bromothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate is CC1(CNCc2cc(Br)cs2)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[(4-bromothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate?
The InChIKey is IDTXYQUTQLJHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O2S/c1-16(2,3)22-15(21)20-7-5-6-17(4,12-20)11-19-9-14-8-13(18)10-23-14/h8,10,19H,5-7,9,11-12H2,1-4H3.
What are the key properties of tert-butyl 3-[[(4-bromothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate?
tert-butyl 3-[[(4-bromothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate has a molecular weight of 403.39 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(4-bromothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 107254661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).