tert-butyl 3-(3-bromoindazol-1-yl)azetidine-1-carboxylate

C15H18BrN3O2 — CID 178043117

IUPACtert-butyl 3-(3-bromoindazol-1-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2nc(Br)c3ccccc32)C1
InChIInChI=1S/C15H18BrN3O2/c1-15(2,3)21-14(20)18-8-10(9-18)19-12-7-5-4-6-11(12)13(16)17-19/h4-7,10H,8-9H2,1-3H3
InChIKeyUQEYSSRFYFLZCO-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.59
Rot. Bonds1

About tert-butyl 3-(3-bromoindazol-1-yl)azetidine-1-carboxylate

tert-butyl 3-(3-bromoindazol-1-yl)azetidine-1-carboxylate (PubChem CID 178043117) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is tert-butyl 3-(3-bromoindazol-1-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-bromoindazol-1-yl)azetidine-1-carboxylate
PubChem CID178043117
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Nametert-butyl 3-(3-bromoindazol-1-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2nc(Br)c3ccccc32)C1
InChIInChI=1S/C15H18BrN3O2/c1-15(2,3)21-14(20)18-8-10(9-18)19-12-7-5-4-6-11(12)13(16)17-19/h4-7,10H,8-9H2,1-3H3
InChIKeyUQEYSSRFYFLZCO-UHFFFAOYSA-N
XLogP3.59
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(3-bromoindazol-1-yl)piperidine-1-carboxylate;ethane
CID 171544267
tert-butyl (3R,4R)-3-(3-bromoindazol-1-yl)-4-fluoropyrrolidine-1-carboxylate
CID 178043156
tert-butyl 4-(3-bromoindazol-1-yl)azepane-1-carboxylate
CID 178042915
tert-butyl 3-(3-bromopyrazolo[4,3-c]pyridin-1-yl)piperidine-1-carboxylate
CID 130248062
methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indazole-3-carboxylate
CID 138857595
tert-butyl 3-(5-methylpyrazol-1-yl)azetidine-1-carboxylate;ethane
CID 144996243
tert-butyl 3-(4-amino-3-bromopyrazolo[4,3-c]pyridin-1-yl)piperidine-1-carboxylate
CID 146608405
tert-butyl (3S)-3-[5-bromo-3-(hydroxymethyl)indazol-1-yl]pyrrolidine-1-carboxylate
CID 170559824
tert-butyl 3-amino-5-carbazol-9-yl-4-hydroxypiperidine-1-carboxylate
CID 126673511
tert-butyl (3S,4S,5S)-3-amino-5-carbazol-9-yl-4-hydroxypiperidine-1-carboxylate
CID 135315584
tert-butyl 3-(2-bromoimidazol-1-yl)azetidine-1-carboxylate
CID 172993569
tert-butyl (3S,4R)-3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]piperidine-1-carboxylate
CID 178043187

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-bromoindazol-1-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-bromoindazol-1-yl)azetidine-1-carboxylate (CID 178043117) is tert-butyl 3-(3-bromoindazol-1-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-bromoindazol-1-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-bromoindazol-1-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2nc(Br)c3ccccc32)C1.
What is the InChIKey of tert-butyl 3-(3-bromoindazol-1-yl)azetidine-1-carboxylate?
The InChIKey is UQEYSSRFYFLZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-15(2,3)21-14(20)18-8-10(9-18)19-12-7-5-4-6-11(12)13(16)17-19/h4-7,10H,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-(3-bromoindazol-1-yl)azetidine-1-carboxylate?
tert-butyl 3-(3-bromoindazol-1-yl)azetidine-1-carboxylate has a molecular weight of 352.23 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-bromoindazol-1-yl)azetidine-1-carboxylate is sourced from PubChem (CID 178043117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).