tert-butyl (2R)-2-[2-[(5-bromo-3-pyridinyl)amino]ethyl]azetidine-1-carboxylate

C15H22BrN3O2 — CID 70231955

IUPACtert-butyl (2R)-2-[2-[(5-bromo-3-pyridinyl)amino]ethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1CCNc1cncc(Br)c1
InChIInChI=1S/C15H22BrN3O2/c1-15(2,3)21-14(20)19-7-5-13(19)4-6-18-12-8-11(16)9-17-10-12/h8-10,13,18H,4-7H2,1-3H3/t13-/m1/s1
InChIKeyWTKUURVMSVNZHU-CYBMUJFWSA-N
MW356.26 g/mol
LogP3.66
Rot. Bonds4

About tert-butyl (2R)-2-[2-[(5-bromo-3-pyridinyl)amino]ethyl]azetidine-1-carboxylate

tert-butyl (2R)-2-[2-[(5-bromo-3-pyridinyl)amino]ethyl]azetidine-1-carboxylate (PubChem CID 70231955) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is tert-butyl (2R)-2-[2-[(5-bromo-3-pyridinyl)amino]ethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[2-[(5-bromo-3-pyridinyl)amino]ethyl]azetidine-1-carboxylate
PubChem CID70231955
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Nametert-butyl (2R)-2-[2-[(5-bromo-3-pyridinyl)amino]ethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1CCNc1cncc(Br)c1
InChIInChI=1S/C15H22BrN3O2/c1-15(2,3)21-14(20)19-7-5-13(19)4-6-18-12-8-11(16)9-17-10-12/h8-10,13,18H,4-7H2,1-3H3/t13-/m1/s1
InChIKeyWTKUURVMSVNZHU-CYBMUJFWSA-N
XLogP3.66
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[[(5-bromo-3-pyridinyl)-methylamino]methyl]azetidine-1-carboxylate
CID 91241009
tert-butyl 2-[2-[(5-bromo-3-pyridinyl)amino]propyl]azepane-1-carboxylate
CID 114222267
tert-butyl 2-[2-[4-(4-bromophenyl)anilino]ethyl]pyrrolidine-1-carboxylate
CID 160674172
tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 155715861
tert-butyl (2R)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 15480236
tert-butyl 3-[(5-bromo-3-pyridinyl)amino]piperidine-1-carboxylate
CID 67958593
tert-butyl 4-[(5-bromo-3-pyridinyl)methylamino]-2-methylpiperidine-1-carboxylate
CID 107095257
tert-butyl (2R)-2-(2-hydroxyethyl)azetidine-1-carboxylate
CID 58617998
tert-butyl 3-[(5-bromo-3-pyridinyl)amino]-3-methylazetidine-1-carboxylate
CID 155098018
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 2-(5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162524295

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[2-[(5-bromo-3-pyridinyl)amino]ethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[2-[(5-bromo-3-pyridinyl)amino]ethyl]azetidine-1-carboxylate (CID 70231955) is tert-butyl (2R)-2-[2-[(5-bromo-3-pyridinyl)amino]ethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[2-[(5-bromo-3-pyridinyl)amino]ethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[2-[(5-bromo-3-pyridinyl)amino]ethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]1CCNc1cncc(Br)c1.
What is the InChIKey of tert-butyl (2R)-2-[2-[(5-bromo-3-pyridinyl)amino]ethyl]azetidine-1-carboxylate?
The InChIKey is WTKUURVMSVNZHU-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-15(2,3)21-14(20)19-7-5-13(19)4-6-18-12-8-11(16)9-17-10-12/h8-10,13,18H,4-7H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[2-[(5-bromo-3-pyridinyl)amino]ethyl]azetidine-1-carboxylate?
tert-butyl (2R)-2-[2-[(5-bromo-3-pyridinyl)amino]ethyl]azetidine-1-carboxylate has a molecular weight of 356.26 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[2-[(5-bromo-3-pyridinyl)amino]ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 70231955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).