tert-butyl 4-(5-bromothiophen-2-yl)piperidine-1-carboxylate

C14H20BrNO2S — CID 58179516

IUPACtert-butyl 4-(5-bromothiophen-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Br)s2)CC1
InChIInChI=1S/C14H20BrNO2S/c1-14(2,3)18-13(17)16-8-6-10(7-9-16)11-4-5-12(15)19-11/h4-5,10H,6-9H2,1-3H3
InChIKeyQVNIZQOHTHARMD-UHFFFAOYSA-N
MW346.29 g/mol
LogP4.63
Rot. Bonds1

About tert-butyl 4-(5-bromothiophen-2-yl)piperidine-1-carboxylate

tert-butyl 4-(5-bromothiophen-2-yl)piperidine-1-carboxylate (PubChem CID 58179516) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is tert-butyl 4-(5-bromothiophen-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromothiophen-2-yl)piperidine-1-carboxylate
PubChem CID58179516
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Nametert-butyl 4-(5-bromothiophen-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Br)s2)CC1
InChIInChI=1S/C14H20BrNO2S/c1-14(2,3)18-13(17)16-8-6-10(7-9-16)11-4-5-12(15)19-11/h4-5,10H,6-9H2,1-3H3
InChIKeyQVNIZQOHTHARMD-UHFFFAOYSA-N
XLogP4.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 54.63
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 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate
CID 166519232
Tert-butyl 3-(5-bromothiophen-2-yl)-3-fluoroazetidine-1-carboxylate
CID 176152542
tert-butyl 2-bromo-4H,5H,6H,7H-thieno[2,3-c]pyridine-6-carboxylate
CID 17389889
7-(5-Bromo-2-thienyl)-4-tert-butoxycarbonylperhydro-1,4-thiazepine
CID 22276386
Tert-butyl 4-[1-(3-bromothiophen-2-yl)-2-hydroxyethenyl]piperidine-1-carboxylate
CID 57722551
1,1-dimethylethyl (2S)-4-[(5-bromo-2-thienyl)methyl]-2-methyl-1-piperazinecarboxylate
CID 57736711
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-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate
CID 58293787
Tert-butyl 4-(2-methylthiophen-3-yl)piperidine-1-carboxylate
CID 58293794
Tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)azepane-1-carboxylate
CID 58293805

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromothiophen-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromothiophen-2-yl)piperidine-1-carboxylate (CID 58179516) is tert-butyl 4-(5-bromothiophen-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromothiophen-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromothiophen-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(Br)s2)CC1.
What is the InChIKey of tert-butyl 4-(5-bromothiophen-2-yl)piperidine-1-carboxylate?
The InChIKey is QVNIZQOHTHARMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-14(2,3)18-13(17)16-8-6-10(7-9-16)11-4-5-12(15)19-11/h4-5,10H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(5-bromothiophen-2-yl)piperidine-1-carboxylate?
tert-butyl 4-(5-bromothiophen-2-yl)piperidine-1-carboxylate has a molecular weight of 346.29 g/mol, XLogP of 4.63, 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-bromothiophen-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 58179516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).