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

C17H27BrN2O2S — CID 107256789

IUPACtert-butyl 3-[1-(5-bromothiophen-2-yl)ethylamino]-2-methylpiperidine-1-carboxylate
SMILESCC(NC1CCCN(C(=O)OC(C)(C)C)C1C)c1ccc(Br)s1
InChIInChI=1S/C17H27BrN2O2S/c1-11(14-8-9-15(18)23-14)19-13-7-6-10-20(12(13)2)16(21)22-17(3,4)5/h8-9,11-13,19H,6-7,10H2,1-5H3
InChIKeyHYZPKFTUTXDPDY-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.95
Rot. Bonds3

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

tert-butyl 3-[1-(5-bromothiophen-2-yl)ethylamino]-2-methylpiperidine-1-carboxylate (PubChem CID 107256789) 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]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(5-bromothiophen-2-yl)ethylamino]-2-methylpiperidine-1-carboxylate
PubChem CID107256789
Molecular FormulaC17H27BrN2O2S
Molecular Weight403.39 g/mol
Exact Mass402.10
IUPAC Nametert-butyl 3-[1-(5-bromothiophen-2-yl)ethylamino]-2-methylpiperidine-1-carboxylate
SMILESCC(NC1CCCN(C(=O)OC(C)(C)C)C1C)c1ccc(Br)s1
InChIInChI=1S/C17H27BrN2O2S/c1-11(14-8-9-15(18)23-14)19-13-7-6-10-20(12(13)2)16(21)22-17(3,4)5/h8-9,11-13,19H,6-7,10H2,1-5H3
InChIKeyHYZPKFTUTXDPDY-UHFFFAOYSA-N
XLogP4.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-methyl-3-[1-(5-methylthiophen-2-yl)ethylamino]piperidine-1-carboxylate
CID 107256654
tert-butyl 2-methyl-3-(propan-2-ylamino)piperidine-1-carboxylate
CID 104955716
tert-butyl 3-[1-(furan-3-yl)ethylamino]-2-methylpiperidine-1-carboxylate
CID 104955747
tert-butyl 2-methyl-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]piperidine-1-carboxylate
CID 104955758
2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]propanoic acid
CID 107256740
tert-butyl 2-methyl-3-(2-methylpentan-3-ylamino)piperidine-1-carboxylate
CID 107256769
tert-butyl 3-[[1-(5-bromothiophen-2-yl)ethylamino]methyl]piperidine-1-carboxylate
CID 107246560
tert-butyl 2-methyl-3-(3-methylpentan-2-ylamino)piperidine-1-carboxylate
CID 107256753
tert-butyl 2-methyl-3-(pentan-2-ylamino)piperidine-1-carboxylate
CID 104955728
tert-butyl 2-methyl-3-[1-(oxolan-3-yl)ethylamino]piperidine-1-carboxylate
CID 104955738
tert-butyl 3-[(5-chlorothiophen-2-yl)methylamino]-2-methylpiperidine-1-carboxylate
CID 107256677
tert-butyl 2-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244377

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(5-bromothiophen-2-yl)ethylamino]-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(5-bromothiophen-2-yl)ethylamino]-2-methylpiperidine-1-carboxylate (CID 107256789) is tert-butyl 3-[1-(5-bromothiophen-2-yl)ethylamino]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(5-bromothiophen-2-yl)ethylamino]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(5-bromothiophen-2-yl)ethylamino]-2-methylpiperidine-1-carboxylate is CC(NC1CCCN(C(=O)OC(C)(C)C)C1C)c1ccc(Br)s1.
What is the InChIKey of tert-butyl 3-[1-(5-bromothiophen-2-yl)ethylamino]-2-methylpiperidine-1-carboxylate?
The InChIKey is HYZPKFTUTXDPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O2S/c1-11(14-8-9-15(18)23-14)19-13-7-6-10-20(12(13)2)16(21)22-17(3,4)5/h8-9,11-13,19H,6-7,10H2,1-5H3.
What are the key properties of tert-butyl 3-[1-(5-bromothiophen-2-yl)ethylamino]-2-methylpiperidine-1-carboxylate?
tert-butyl 3-[1-(5-bromothiophen-2-yl)ethylamino]-2-methylpiperidine-1-carboxylate has a molecular weight of 403.39 g/mol, XLogP of 4.95, 3 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]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 107256789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).