tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidine-1-carboxylate

C15H22BrClN2O2S — CID 103527151

IUPACtert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCc2cc(Br)c(Cl)s2)CC1
InChIInChI=1S/C15H22BrClN2O2S/c1-15(2,3)21-14(20)19-6-4-10(5-7-19)18-9-11-8-12(16)13(17)22-11/h8,10,18H,4-7,9H2,1-3H3
InChIKeyKCBPWBKQMCWRCM-UHFFFAOYSA-N
MW409.78 g/mol
LogP4.65
Rot. Bonds3

About tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidine-1-carboxylate

tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidine-1-carboxylate (PubChem CID 103527151) has the molecular formula C15H22BrClN2O2S and a molecular weight of 409.78 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidine-1-carboxylate
PubChem CID103527151
Molecular FormulaC15H22BrClN2O2S
Molecular Weight409.78 g/mol
Exact Mass408.03
IUPAC Nametert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCc2cc(Br)c(Cl)s2)CC1
InChIInChI=1S/C15H22BrClN2O2S/c1-15(2,3)21-14(20)19-6-4-10(5-7-19)18-9-11-8-12(16)13(17)22-11/h8,10,18H,4-7,9H2,1-3H3
InChIKeyKCBPWBKQMCWRCM-UHFFFAOYSA-N
XLogP4.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.78
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]azepane-1-carboxylate
CID 107255053
tert-butyl 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate
CID 107241646
1-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone
CID 102833978
tert-butyl 3-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107249084
tert-butyl 4-(thiophen-2-ylmethylamino)piperidine-1-carboxylate
CID 43652164
2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]acetamide
CID 102833952
tert-butyl 4-[(4-carbamoylthiophen-2-yl)methylamino]piperidine-1-carboxylate
CID 103801907
tert-butyl 2-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244514
tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane
CID 143006069
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]cyclobutanamine
CID 102835424
tert-butyl 4-[(5-bromo-2-methoxy-3-methylphenyl)methylamino]piperidine-1-carboxylate
CID 171919434
tert-butyl 4-[[5-(hydroxymethyl)furan-2-yl]methylamino]piperidine-1-carboxylate
CID 103699049

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidine-1-carboxylate (CID 103527151) is tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NCc2cc(Br)c(Cl)s2)CC1.
What is the InChIKey of tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidine-1-carboxylate?
The InChIKey is KCBPWBKQMCWRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrClN2O2S/c1-15(2,3)21-14(20)19-6-4-10(5-7-19)18-9-11-8-12(16)13(17)22-11/h8,10,18H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidine-1-carboxylate?
tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidine-1-carboxylate has a molecular weight of 409.78 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 103527151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).