tert-butyl 3-(3-bromoindazol-1-yl)piperidine-1-carboxylate;ethane

C19H28BrN3O2 — CID 171544267

IUPACtert-butyl 3-(3-bromoindazol-1-yl)piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCCC(n2nc(Br)c3ccccc32)C1
InChIInChI=1S/C17H22BrN3O2.C2H6/c1-17(2,3)23-16(22)20-10-6-7-12(11-20)21-14-9-5-4-8-13(14)15(18)19-21;1-2/h4-5,8-9,12H,6-7,10-11H2,1-3H3;1-2H3
InChIKeyATYFKTZSYNWPNZ-UHFFFAOYSA-N
MW410.36 g/mol
LogP5.40
Rot. Bonds1

About tert-butyl 3-(3-bromoindazol-1-yl)piperidine-1-carboxylate;ethane

tert-butyl 3-(3-bromoindazol-1-yl)piperidine-1-carboxylate;ethane (PubChem CID 171544267) has the molecular formula C19H28BrN3O2 and a molecular weight of 410.36 g/mol. Its IUPAC name is tert-butyl 3-(3-bromoindazol-1-yl)piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-(3-bromoindazol-1-yl)piperidine-1-carboxylate;ethane
PubChem CID171544267
Molecular FormulaC19H28BrN3O2
Molecular Weight410.36 g/mol
Exact Mass409.14
IUPAC Nametert-butyl 3-(3-bromoindazol-1-yl)piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCCC(n2nc(Br)c3ccccc32)C1
InChIInChI=1S/C17H22BrN3O2.C2H6/c1-17(2,3)23-16(22)20-10-6-7-12(11-20)21-14-9-5-4-8-13(14)15(18)19-21;1-2/h4-5,8-9,12H,6-7,10-11H2,1-3H3;1-2H3
InChIKeyATYFKTZSYNWPNZ-UHFFFAOYSA-N
XLogP5.40
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.36
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(3-bromoindazol-1-yl)azepane-1-carboxylate
CID 178042915
tert-butyl 3-(3-bromoindazol-1-yl)azetidine-1-carboxylate
CID 178043117
tert-butyl 3-(3-bromopyrazolo[4,3-c]pyridin-1-yl)piperidine-1-carboxylate
CID 130248062
tert-butyl 3-(4-amino-3-bromopyrazolo[4,3-c]pyridin-1-yl)piperidine-1-carboxylate
CID 146608405
tert-butyl (3R,4R)-3-(3-bromoindazol-1-yl)-4-fluoropyrrolidine-1-carboxylate
CID 178043156
tert-butyl 3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 71222871
tert-butyl (3R)-3-(3-iodopyrazolo[5,4-b]pyridin-1-yl)piperidine-1-carboxylate
CID 171543961
tert-butyl 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376177
tert-butyl 3-(1-bromoimidazo[1,5-a]pyridin-3-yl)piperidine-1-carboxylate
CID 171544233
tert-butyl (3S)-3-[5-bromo-3-(hydroxymethyl)indazol-1-yl]pyrrolidine-1-carboxylate
CID 170559824
tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59918926
tert-butyl 3-(5-bromoindazol-2-yl)piperidine-1-carboxylate
CID 175058391

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-bromoindazol-1-yl)piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 3-(3-bromoindazol-1-yl)piperidine-1-carboxylate;ethane (CID 171544267) is tert-butyl 3-(3-bromoindazol-1-yl)piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-(3-bromoindazol-1-yl)piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-(3-bromoindazol-1-yl)piperidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCCC(n2nc(Br)c3ccccc32)C1.
What is the InChIKey of tert-butyl 3-(3-bromoindazol-1-yl)piperidine-1-carboxylate;ethane?
The InChIKey is ATYFKTZSYNWPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2.C2H6/c1-17(2,3)23-16(22)20-10-6-7-12(11-20)21-14-9-5-4-8-13(14)15(18)19-21;1-2/h4-5,8-9,12H,6-7,10-11H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 3-(3-bromoindazol-1-yl)piperidine-1-carboxylate;ethane?
tert-butyl 3-(3-bromoindazol-1-yl)piperidine-1-carboxylate;ethane has a molecular weight of 410.36 g/mol, XLogP of 5.40, 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)piperidine-1-carboxylate;ethane is sourced from PubChem (CID 171544267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).