tert-butyl 3-[(5-bromo-3-methyl-2-pyridinyl)oxy]azetidine-1-carboxylate

C14H19BrN2O3 — CID 138985889

IUPACtert-butyl 3-[(5-bromo-3-methyl-2-pyridinyl)oxy]azetidine-1-carboxylate
SMILESCc1cc(Br)cnc1OC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H19BrN2O3/c1-9-5-10(15)6-16-12(9)19-11-7-17(8-11)13(18)20-14(2,3)4/h5-6,11H,7-8H2,1-4H3
InChIKeyHMELJVQBPGOWFY-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.15
Rot. Bonds2

About tert-butyl 3-[(5-bromo-3-methyl-2-pyridinyl)oxy]azetidine-1-carboxylate

tert-butyl 3-[(5-bromo-3-methyl-2-pyridinyl)oxy]azetidine-1-carboxylate (PubChem CID 138985889) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is tert-butyl 3-[(5-bromo-3-methyl-2-pyridinyl)oxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-bromo-3-methyl-2-pyridinyl)oxy]azetidine-1-carboxylate
PubChem CID138985889
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Nametert-butyl 3-[(5-bromo-3-methyl-2-pyridinyl)oxy]azetidine-1-carboxylate
SMILESCc1cc(Br)cnc1OC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H19BrN2O3/c1-9-5-10(15)6-16-12(9)19-11-7-17(8-11)13(18)20-14(2,3)4/h5-6,11H,7-8H2,1-4H3
InChIKeyHMELJVQBPGOWFY-UHFFFAOYSA-N
XLogP3.15
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(3,5-dimethyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 134495004
tert-butyl 3-[[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
CID 138985898
tert-butyl 4-[(5-amino-3-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 68624895
tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269
tert-butyl 2-(5-bromo-3-methyl-2-pyridinyl)morpholine-4-carboxylate
CID 118485004
tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane
CID 142405797
tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-3-pyridinyl]oxy]azetidine-1-carboxylate
CID 164905364
tert-butyl 5-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 66820795
tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate
CID 140882194
tert-butyl 4-(5-bromo-3-methylpyrazin-2-yl)oxypiperidine-1-carboxylate
CID 167350484
5-bromo-3-methyl-2-(oxetan-3-yloxy)pyridine
CID 102607188
tert-butyl 3-(4-bromo-2,6-dimethylanilino)azetidine-1-carboxylate
CID 63449195

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-bromo-3-methyl-2-pyridinyl)oxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-bromo-3-methyl-2-pyridinyl)oxy]azetidine-1-carboxylate (CID 138985889) is tert-butyl 3-[(5-bromo-3-methyl-2-pyridinyl)oxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-bromo-3-methyl-2-pyridinyl)oxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-bromo-3-methyl-2-pyridinyl)oxy]azetidine-1-carboxylate is Cc1cc(Br)cnc1OC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(5-bromo-3-methyl-2-pyridinyl)oxy]azetidine-1-carboxylate?
The InChIKey is HMELJVQBPGOWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-9-5-10(15)6-16-12(9)19-11-7-17(8-11)13(18)20-14(2,3)4/h5-6,11H,7-8H2,1-4H3.
What are the key properties of tert-butyl 3-[(5-bromo-3-methyl-2-pyridinyl)oxy]azetidine-1-carboxylate?
tert-butyl 3-[(5-bromo-3-methyl-2-pyridinyl)oxy]azetidine-1-carboxylate has a molecular weight of 343.22 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-bromo-3-methyl-2-pyridinyl)oxy]azetidine-1-carboxylate is sourced from PubChem (CID 138985889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).