tert-butyl (3R)-3-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-7-yl)oxy]piperidine-1-carboxylate

C16H21BrN4O3 — CID 118644943

IUPACtert-butyl (3R)-3-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-7-yl)oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Oc2cc3nncn3cc2Br)C1
InChIInChI=1S/C16H21BrN4O3/c1-16(2,3)24-15(22)20-6-4-5-11(8-20)23-13-7-14-19-18-10-21(14)9-12(13)17/h7,9-11H,4-6,8H2,1-3H3/t11-/m1/s1
InChIKeySRKGBXZBDWQOPT-LLVKDONJSA-N
MW397.27 g/mol
LogP3.27
Rot. Bonds2

About tert-butyl (3R)-3-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-7-yl)oxy]piperidine-1-carboxylate

tert-butyl (3R)-3-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-7-yl)oxy]piperidine-1-carboxylate (PubChem CID 118644943) has the molecular formula C16H21BrN4O3 and a molecular weight of 397.27 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-7-yl)oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-7-yl)oxy]piperidine-1-carboxylate
PubChem CID118644943
Molecular FormulaC16H21BrN4O3
Molecular Weight397.27 g/mol
Exact Mass396.08
IUPAC Nametert-butyl (3R)-3-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-7-yl)oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Oc2cc3nncn3cc2Br)C1
InChIInChI=1S/C16H21BrN4O3/c1-16(2,3)24-15(22)20-6-4-5-11(8-20)23-13-7-14-19-18-10-21(14)9-12(13)17/h7,9-11H,4-6,8H2,1-3H3/t11-/m1/s1
InChIKeySRKGBXZBDWQOPT-LLVKDONJSA-N
XLogP3.27
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R)-3-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-7-yl)oxy]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-(2-bromophenoxy)piperidine-1-carboxylate
CID 69433067
tert-butyl (3S)-3-[(6-bromo-4-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 155757653
tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate
CID 166093491
tert-butyl (3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 124508791
tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 24902462
tert-butyl (3S)-3-(3-methylpyrazin-2-yl)oxypiperidine-1-carboxylate
CID 71634822
tert-butyl (3R)-3-pyridin-2-yloxypiperidine-1-carboxylate
CID 71630688
tert-butyl 3-pyrazin-2-yloxypiperidine-1-carboxylate
CID 24902489
tert-butyl (3S)-3-(4-carbamoyl-2-nitrophenoxy)piperidine-1-carboxylate
CID 86635655
tert-butyl 3-(6-fluoroquinolin-4-yl)oxypiperidine-1-carboxylate
CID 126573698
tert-butyl (3S)-3-[(5-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 71634726
tert-butyl 3-(3-iodophenoxy)piperidine-1-carboxylate
CID 67203985

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-7-yl)oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-7-yl)oxy]piperidine-1-carboxylate (CID 118644943) is tert-butyl (3R)-3-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-7-yl)oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-7-yl)oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-7-yl)oxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Oc2cc3nncn3cc2Br)C1.
What is the InChIKey of tert-butyl (3R)-3-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-7-yl)oxy]piperidine-1-carboxylate?
The InChIKey is SRKGBXZBDWQOPT-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21BrN4O3/c1-16(2,3)24-15(22)20-6-4-5-11(8-20)23-13-7-14-19-18-10-21(14)9-12(13)17/h7,9-11H,4-6,8H2,1-3H3/t11-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-7-yl)oxy]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-7-yl)oxy]piperidine-1-carboxylate has a molecular weight of 397.27 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-7-yl)oxy]piperidine-1-carboxylate is sourced from PubChem (CID 118644943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).