tert-butyl 4-(5-bromo-1H-imidazol-2-yl)-3-methylpiperidine-1-carboxylate

C14H22BrN3O2 — CID 172992982

IUPACtert-butyl 4-(5-bromo-1H-imidazol-2-yl)-3-methylpiperidine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCC1c1ncc(Br)[nH]1
InChIInChI=1S/C14H22BrN3O2/c1-9-8-18(13(19)20-14(2,3)4)6-5-10(9)12-16-7-11(15)17-12/h7,9-10H,5-6,8H2,1-4H3,(H,16,17)
InChIKeyJSPGOHTUXVOLBO-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.53
Rot. Bonds1

About tert-butyl 4-(5-bromo-1H-imidazol-2-yl)-3-methylpiperidine-1-carboxylate

tert-butyl 4-(5-bromo-1H-imidazol-2-yl)-3-methylpiperidine-1-carboxylate (PubChem CID 172992982) has the molecular formula C14H22BrN3O2 and a molecular weight of 344.25 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-1H-imidazol-2-yl)-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-1H-imidazol-2-yl)-3-methylpiperidine-1-carboxylate
PubChem CID172992982
Molecular FormulaC14H22BrN3O2
Molecular Weight344.25 g/mol
Exact Mass343.09
IUPAC Nametert-butyl 4-(5-bromo-1H-imidazol-2-yl)-3-methylpiperidine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCC1c1ncc(Br)[nH]1
InChIInChI=1S/C14H22BrN3O2/c1-9-8-18(13(19)20-14(2,3)4)6-5-10(9)12-16-7-11(15)17-12/h7,9-10H,5-6,8H2,1-4H3,(H,16,17)
InChIKeyJSPGOHTUXVOLBO-UHFFFAOYSA-N
XLogP3.53
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(6-bromo-2-oxo-1H-pyrazin-3-yl)amino]pyrrolidine-1-carboxylate
CID 167351130
tert-butyl (2R,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate
CID 90299549
tert-butyl 4-(3-bromo-5-methylphenyl)-3-methylpiperidine-1-carboxylate
CID 172993588
tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-1-methyl-1λ3,3-iodazolidine-3-carboxylate
CID 88936832
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl 3-(5-bromo-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 123993723
tert-butyl 4-[4-fluoro-2-(5-fluoro-2-pyridinyl)-1H-imidazol-5-yl]-3-methylpiperidine-1-carboxylate
CID 176706598
tert-butyl (4S)-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate
CID 144864282
tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
CID 143798951
tert-butyl 3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-1-carboxylate
CID 172644826
tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate
CID 124704146
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-1H-imidazol-2-yl)-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-1H-imidazol-2-yl)-3-methylpiperidine-1-carboxylate (CID 172992982) is tert-butyl 4-(5-bromo-1H-imidazol-2-yl)-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromo-1H-imidazol-2-yl)-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-1H-imidazol-2-yl)-3-methylpiperidine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCC1c1ncc(Br)[nH]1.
What is the InChIKey of tert-butyl 4-(5-bromo-1H-imidazol-2-yl)-3-methylpiperidine-1-carboxylate?
The InChIKey is JSPGOHTUXVOLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2/c1-9-8-18(13(19)20-14(2,3)4)6-5-10(9)12-16-7-11(15)17-12/h7,9-10H,5-6,8H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl 4-(5-bromo-1H-imidazol-2-yl)-3-methylpiperidine-1-carboxylate?
tert-butyl 4-(5-bromo-1H-imidazol-2-yl)-3-methylpiperidine-1-carboxylate has a molecular weight of 344.25 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-1H-imidazol-2-yl)-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 172992982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).