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

C15H22BrN3O2 — CID 91241009

IUPACtert-butyl 2-[[(5-bromo-3-pyridinyl)-methylamino]methyl]azetidine-1-carboxylate
SMILESCN(CC1CCN1C(=O)OC(C)(C)C)c1cncc(Br)c1
InChIInChI=1S/C15H22BrN3O2/c1-15(2,3)21-14(20)19-6-5-12(19)10-18(4)13-7-11(16)8-17-9-13/h7-9,12H,5-6,10H2,1-4H3
InChIKeyCQFVIZVYIFCSPX-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.29
Rot. Bonds3

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

tert-butyl 2-[[(5-bromo-3-pyridinyl)-methylamino]methyl]azetidine-1-carboxylate (PubChem CID 91241009) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is tert-butyl 2-[[(5-bromo-3-pyridinyl)-methylamino]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(5-bromo-3-pyridinyl)-methylamino]methyl]azetidine-1-carboxylate
PubChem CID91241009
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Nametert-butyl 2-[[(5-bromo-3-pyridinyl)-methylamino]methyl]azetidine-1-carboxylate
SMILESCN(CC1CCN1C(=O)OC(C)(C)C)c1cncc(Br)c1
InChIInChI=1S/C15H22BrN3O2/c1-15(2,3)21-14(20)19-6-5-12(19)10-18(4)13-7-11(16)8-17-9-13/h7-9,12H,5-6,10H2,1-4H3
InChIKeyCQFVIZVYIFCSPX-UHFFFAOYSA-N
XLogP3.29
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-[2-[(5-bromo-3-pyridinyl)amino]ethyl]azetidine-1-carboxylate
CID 70231955
tert-butyl (2R)-2-[[(5-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167136
tert-butyl (2R)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 15480236
tert-butyl 2-[[methyl(pyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647694
tert-butyl 2-(diethylaminomethyl)azetidine-1-carboxylate
CID 67107599
tert-butyl 2-[2-[(5-bromo-3-pyridinyl)amino]propyl]azepane-1-carboxylate
CID 114222267
tert-butyl (2S)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate
CID 97167145
tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 10574471
tert-butyl (2S)-2-[(5-chloro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 10780459
tert-butyl 4-[(5-bromo-3-pyridinyl)methylamino]-2-methylpiperidine-1-carboxylate
CID 107095257
tert-butyl (2S)-2-[[methyl-(6-methylpyridazin-3-yl)amino]methyl]piperidine-1-carboxylate
CID 97167122
tert-butyl 2-[[(6-bromo-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 71647567

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(5-bromo-3-pyridinyl)-methylamino]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(5-bromo-3-pyridinyl)-methylamino]methyl]azetidine-1-carboxylate (CID 91241009) is tert-butyl 2-[[(5-bromo-3-pyridinyl)-methylamino]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(5-bromo-3-pyridinyl)-methylamino]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(5-bromo-3-pyridinyl)-methylamino]methyl]azetidine-1-carboxylate is CN(CC1CCN1C(=O)OC(C)(C)C)c1cncc(Br)c1.
What is the InChIKey of tert-butyl 2-[[(5-bromo-3-pyridinyl)-methylamino]methyl]azetidine-1-carboxylate?
The InChIKey is CQFVIZVYIFCSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-15(2,3)21-14(20)19-6-5-12(19)10-18(4)13-7-11(16)8-17-9-13/h7-9,12H,5-6,10H2,1-4H3.
What are the key properties of tert-butyl 2-[[(5-bromo-3-pyridinyl)-methylamino]methyl]azetidine-1-carboxylate?
tert-butyl 2-[[(5-bromo-3-pyridinyl)-methylamino]methyl]azetidine-1-carboxylate has a molecular weight of 356.26 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(5-bromo-3-pyridinyl)-methylamino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 91241009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).