tert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate

C17H21BrN2O2 — CID 176816721

IUPACtert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#Cc2ccc(Br)cn2)CC1
InChIInChI=1S/C17H21BrN2O2/c1-17(2,3)22-16(21)20-10-8-13(9-11-20)4-6-15-7-5-14(18)12-19-15/h5,7,12-13H,8-11H2,1-3H3
InChIKeyYHIZGXAXFJLPEN-UHFFFAOYSA-N
MW365.27 g/mol
LogP3.84
Rot. Bonds

About tert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate

tert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate (PubChem CID 176816721) has the molecular formula C17H21BrN2O2 and a molecular weight of 365.27 g/mol. Its IUPAC name is tert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate
PubChem CID176816721
Molecular FormulaC17H21BrN2O2
Molecular Weight365.27 g/mol
Exact Mass364.08
IUPAC Nametert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#Cc2ccc(Br)cn2)CC1
InChIInChI=1S/C17H21BrN2O2/c1-17(2,3)22-16(21)20-10-8-13(9-11-20)4-6-15-7-5-14(18)12-19-15/h5,7,12-13H,8-11H2,1-3H3
InChIKeyYHIZGXAXFJLPEN-UHFFFAOYSA-N
XLogP3.84
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate
CID 169087118
tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate
CID 124704146
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629441
ethane;2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethynyl]-1,3-oxazole-4-carboxylic acid
CID 143320222
tert-butyl 3-[(5-bromo-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate
CID 71647100
tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate
CID 140882194
tert-butyl 4-[2-(2-amino-4-bromo-6-fluorophenyl)ethynyl]piperidine-1-carboxylate
CID 170072717
tert-butyl 4-[2-(3-amino-6-chloropyrazin-2-yl)ethynyl]piperidine-1-carboxylate
CID 166104382
ditert-butyl 2-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1,5-dicarboxylate
CID 46849962
tert-butyl 4-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethynyl]piperidine-1-carboxylate
CID 90408676
tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-bromo-2-pyridinyl)amino]piperidine-1-carboxylate;2,5-dibromopyridine
CID 159561312
tert-butyl 4-(3-oxobut-1-ynyl)piperidine-1-carboxylate
CID 11572376

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate (CID 176816721) is tert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#Cc2ccc(Br)cn2)CC1.
What is the InChIKey of tert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate?
The InChIKey is YHIZGXAXFJLPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O2/c1-17(2,3)22-16(21)20-10-8-13(9-11-20)4-6-15-7-5-14(18)12-19-15/h5,7,12-13H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate has a molecular weight of 365.27 g/mol, XLogP of 3.84, 0 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-2-pyridinyl)ethynyl]piperidine-1-carboxylate is sourced from PubChem (CID 176816721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).