tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate

C15H22BrNO2S — CID 58293787

IUPACtert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate
SMILESCc1cc(Br)sc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H22BrNO2S/c1-10-9-12(16)20-13(10)11-5-7-17(8-6-11)14(18)19-15(2,3)4/h9,11H,5-8H2,1-4H3
InChIKeySRMRHLGQOOPBAL-UHFFFAOYSA-N
MW360.32 g/mol
LogP4.93
Rot. Bonds1

About tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate

tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate (PubChem CID 58293787) has the molecular formula C15H22BrNO2S and a molecular weight of 360.32 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate
PubChem CID58293787
Molecular FormulaC15H22BrNO2S
Molecular Weight360.32 g/mol
Exact Mass359.06
IUPAC Nametert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate
SMILESCc1cc(Br)sc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H22BrNO2S/c1-10-9-12(16)20-13(10)11-5-7-17(8-6-11)14(18)19-15(2,3)4/h9,11H,5-8H2,1-4H3
InChIKeySRMRHLGQOOPBAL-UHFFFAOYSA-N
XLogP4.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-bromo-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate
CID 19365864
tert-butyl 2-bromo-4H,5H,6H,7H,8H-thieno[3,2-c]azepine-5-carboxylate
CID 138040895
tert-butyl 2-bromo-4H,5H,6H,7H-thieno[2,3-c]pyridine-6-carboxylate
CID 17389889
5-t-Butoxycarbonyl-2-methyl-4,5,6,7-tetrahydro-thieno[3,2-c]pyridine
CID 18377356
7-(5-Bromo-2-thienyl)-4-tert-butoxycarbonylperhydro-1,4-thiazepine
CID 22276386
Ethyl 2-bromo-4,5,7,8-tetrahydro-6H-thieno[2,3-d]azepine-6-carboxylate
CID 57354995
Tert-butyl 4-[1-(3-bromothiophen-2-yl)-2-hydroxyethenyl]piperidine-1-carboxylate
CID 57722551
Tert-butyl 4-(5-bromothiophen-2-yl)piperidine-1-carboxylate
CID 58179516
Tert-butyl 4-(thiophen-2-yl)piperidine-1-carboxylate
CID 58179661
Tert-butyl 4-(3-methylthiophen-2-yl)piperidine-1-carboxylate
CID 58293786
Tert-butyl 4-(2-methylthiophen-3-yl)piperidine-1-carboxylate
CID 58293794
tert-butyl 4-(2-methylthiophen-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58293799

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate (CID 58293787) is tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate is Cc1cc(Br)sc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate?
The InChIKey is SRMRHLGQOOPBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2S/c1-10-9-12(16)20-13(10)11-5-7-17(8-6-11)14(18)19-15(2,3)4/h9,11H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate?
tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate has a molecular weight of 360.32 g/mol, XLogP of 4.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 58293787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).