tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate

C13H17BrN2O2 — CID 140882194

IUPACtert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(Br)cn2)C1
InChIInChI=1S/C13H17BrN2O2/c1-13(2,3)18-12(17)16-7-9(8-16)11-5-4-10(14)6-15-11/h4-6,9H,7-8H2,1-3H3
InChIKeySJEIGANBHGYFHF-UHFFFAOYSA-N
MW313.20 g/mol
LogP3.18
Rot. Bonds1

About tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate

tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate (PubChem CID 140882194) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.20 g/mol. Its IUPAC name is tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate
PubChem CID140882194
Molecular FormulaC13H17BrN2O2
Molecular Weight313.20 g/mol
Exact Mass312.05
IUPAC Nametert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(Br)cn2)C1
InChIInChI=1S/C13H17BrN2O2/c1-13(2,3)18-12(17)16-7-9(8-16)11-5-4-10(14)6-15-11/h4-6,9H,7-8H2,1-3H3
InChIKeySJEIGANBHGYFHF-UHFFFAOYSA-N
XLogP3.18
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate
CID 124704146
lithium 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyridine-3-carboxylate
CID 138689723
tert-butyl 3-(6-methylpyridazin-3-yl)azetidine-1-carboxylate
CID 168895574
6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid
CID 115052964
tert-butyl 3-(1,8-naphthyridin-2-yl)azetidine-1-carboxylate
CID 66641449
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629441
tert-butyl (2R)-2-(5-bromo-2-pyridinyl)cyclopropane-1-carboxylate
CID 170358870
tert-butyl (3S)-3-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86334008
tert-butyl 3-[(5-bromo-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate
CID 71647100
tert-butyl 4-(5-pyrrolidin-1-yl-2-pyridinyl)piperidine-1-carboxylate
CID 163230393
tert-butyl (1R,5S)-6-(4-bromophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 25129869
tert-butyl 4-[[1-(5-bromo-2-pyridinyl)azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 156558767

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate (CID 140882194) is tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc(Br)cn2)C1.
What is the InChIKey of tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate?
The InChIKey is SJEIGANBHGYFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-13(2,3)18-12(17)16-7-9(8-16)11-5-4-10(14)6-15-11/h4-6,9H,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate?
tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate has a molecular weight of 313.20 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate is sourced from PubChem (CID 140882194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).