tert-butyl 3-[[1-(5-bromothiophen-2-yl)ethylamino]methyl]piperidine-1-carboxylate

C17H27BrN2O2S — CID 107246560

IUPACtert-butyl 3-[[1-(5-bromothiophen-2-yl)ethylamino]methyl]piperidine-1-carboxylate
SMILESCC(NCC1CCCN(C(=O)OC(C)(C)C)C1)c1ccc(Br)s1
InChIInChI=1S/C17H27BrN2O2S/c1-12(14-7-8-15(18)23-14)19-10-13-6-5-9-20(11-13)16(21)22-17(2,3)4/h7-8,12-13,19H,5-6,9-11H2,1-4H3
InChIKeyGXTWCBDRTDPMLV-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.81
Rot. Bonds4

About tert-butyl 3-[[1-(5-bromothiophen-2-yl)ethylamino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[1-(5-bromothiophen-2-yl)ethylamino]methyl]piperidine-1-carboxylate (PubChem CID 107246560) has the molecular formula C17H27BrN2O2S and a molecular weight of 403.39 g/mol. Its IUPAC name is tert-butyl 3-[[1-(5-bromothiophen-2-yl)ethylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-(5-bromothiophen-2-yl)ethylamino]methyl]piperidine-1-carboxylate
PubChem CID107246560
Molecular FormulaC17H27BrN2O2S
Molecular Weight403.39 g/mol
Exact Mass402.10
IUPAC Nametert-butyl 3-[[1-(5-bromothiophen-2-yl)ethylamino]methyl]piperidine-1-carboxylate
SMILESCC(NCC1CCCN(C(=O)OC(C)(C)C)C1)c1ccc(Br)s1
InChIInChI=1S/C17H27BrN2O2S/c1-12(14-7-8-15(18)23-14)19-10-13-6-5-9-20(11-13)16(21)22-17(2,3)4/h7-8,12-13,19H,5-6,9-11H2,1-4H3
InChIKeyGXTWCBDRTDPMLV-UHFFFAOYSA-N
XLogP4.81
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 ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(1-pyridin-2-ylethylamino)methyl]piperidine-1-carboxylate
CID 71633609
tert-butyl (3S)-3-[[(5-bromo-1,3-thiazole-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 140882424
tert-butyl 3-[(1-aminopropan-2-ylamino)methyl]piperidine-1-carboxylate
CID 107246551
tert-butyl 3-[(2,6-dibromoanilino)methyl]piperidine-1-carboxylate
CID 107597491
tert-butyl 3-[[(4-methoxy-4-methylpentan-2-yl)amino]methyl]piperidine-1-carboxylate
CID 103700546
tert-butyl 3-[1-(5-bromothiophen-2-yl)ethylamino]-2-methylpiperidine-1-carboxylate
CID 107256789
tert-butyl 3-[[1-(5-methylfuran-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 104538101
tert-butyl 3-[[[(2S)-2-aminopropanoyl]amino]methyl]piperidine-1-carboxylate
CID 66564087
tert-butyl 3-[(2-methylbutanoylamino)methyl]piperidine-1-carboxylate
CID 60618286
tert-butyl (3R)-3-[[(5-bromothiophen-2-yl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate
CID 97167385
tert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 97175747
tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355377

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-(5-bromothiophen-2-yl)ethylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[1-(5-bromothiophen-2-yl)ethylamino]methyl]piperidine-1-carboxylate (CID 107246560) is tert-butyl 3-[[1-(5-bromothiophen-2-yl)ethylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-(5-bromothiophen-2-yl)ethylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-(5-bromothiophen-2-yl)ethylamino]methyl]piperidine-1-carboxylate is CC(NCC1CCCN(C(=O)OC(C)(C)C)C1)c1ccc(Br)s1.
What is the InChIKey of tert-butyl 3-[[1-(5-bromothiophen-2-yl)ethylamino]methyl]piperidine-1-carboxylate?
The InChIKey is GXTWCBDRTDPMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O2S/c1-12(14-7-8-15(18)23-14)19-10-13-6-5-9-20(11-13)16(21)22-17(2,3)4/h7-8,12-13,19H,5-6,9-11H2,1-4H3.
What are the key properties of tert-butyl 3-[[1-(5-bromothiophen-2-yl)ethylamino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[1-(5-bromothiophen-2-yl)ethylamino]methyl]piperidine-1-carboxylate has a molecular weight of 403.39 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-(5-bromothiophen-2-yl)ethylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 107246560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).