tert-butyl 4-[2-(5-bromo-3-pyridinyl)ethyl]-4-fluoropiperidine-1-carboxylate

C17H24BrFN2O2 — CID 58472186

IUPACtert-butyl 4-[2-(5-bromo-3-pyridinyl)ethyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(CCc2cncc(Br)c2)CC1
InChIInChI=1S/C17H24BrFN2O2/c1-16(2,3)23-15(22)21-8-6-17(19,7-9-21)5-4-13-10-14(18)12-20-11-13/h10-12H,4-9H2,1-3H3
InChIKeySARLLRXTGSDBTE-UHFFFAOYSA-N
MW387.29 g/mol
LogP4.52
Rot. Bonds3

About tert-butyl 4-[2-(5-bromo-3-pyridinyl)ethyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[2-(5-bromo-3-pyridinyl)ethyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 58472186) has the molecular formula C17H24BrFN2O2 and a molecular weight of 387.29 g/mol. Its IUPAC name is tert-butyl 4-[2-(5-bromo-3-pyridinyl)ethyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(5-bromo-3-pyridinyl)ethyl]-4-fluoropiperidine-1-carboxylate
PubChem CID58472186
Molecular FormulaC17H24BrFN2O2
Molecular Weight387.29 g/mol
Exact Mass386.10
IUPAC Nametert-butyl 4-[2-(5-bromo-3-pyridinyl)ethyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(CCc2cncc(Br)c2)CC1
InChIInChI=1S/C17H24BrFN2O2/c1-16(2,3)23-15(22)21-8-6-17(19,7-9-21)5-4-13-10-14(18)12-20-11-13/h10-12H,4-9H2,1-3H3
InChIKeySARLLRXTGSDBTE-UHFFFAOYSA-N
XLogP4.52
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-BOC-aminomethyl)-5-bromopyridine
CID 46739290
Tert-butyl 4-(5-bromopyridin-3-yl)piperazine-1-carboxylate
CID 11653049
Tert-butyl 4-(5-bromopyridin-2-yl)piperidine-1-carboxylate
CID 21931358
Tert-butyl 4-(2-fluoropyridin-3-yl)piperidine-1-carboxylate
CID 138487988
1-(3-((5-Bromopyridin-3-yl)methyl)piperidin-1-yl)ethanone
CID 66509837
1-(4-((5-Bromopyridin-3-yl)methyl)azepan-1-yl)ethanone
CID 66509839
Tert-butyl 4-(2-fluoropyridin-4-yl)piperidine-1-carboxylate
CID 68425226
t-Butyl-4-(6-bromopyridin-2-yl)-4-fluoropiperidine-1-carboxylate
CID 152737070
Tert-butyl 4-[6-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate
CID 154714537
tert-butyl N-[[5-bromo-2-(trifluoromethyl)-4-pyridinyl]methyl]-N-propan-2-ylcarbamate
CID 162413027
tert-Butyl 4-(pyridin-3-yl)piperidine-1-carboxylate
CID 22061323
tert-Butyl 2-(pyridin-3-yl)piperidine-1-carboxylate
CID 11032699

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(5-bromo-3-pyridinyl)ethyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(5-bromo-3-pyridinyl)ethyl]-4-fluoropiperidine-1-carboxylate (CID 58472186) is tert-butyl 4-[2-(5-bromo-3-pyridinyl)ethyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(5-bromo-3-pyridinyl)ethyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(5-bromo-3-pyridinyl)ethyl]-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(CCc2cncc(Br)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-(5-bromo-3-pyridinyl)ethyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is SARLLRXTGSDBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrFN2O2/c1-16(2,3)23-15(22)21-8-6-17(19,7-9-21)5-4-13-10-14(18)12-20-11-13/h10-12H,4-9H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(5-bromo-3-pyridinyl)ethyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[2-(5-bromo-3-pyridinyl)ethyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 387.29 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(5-bromo-3-pyridinyl)ethyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 58472186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).