tert-butyl 3-(5-bromoindazol-2-yl)piperidine-1-carboxylate

C17H22BrN3O2 — CID 175058391

IUPACtert-butyl 3-(5-bromoindazol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2cc3cc(Br)ccc3n2)C1
InChIInChI=1S/C17H22BrN3O2/c1-17(2,3)23-16(22)20-8-4-5-14(11-20)21-10-12-9-13(18)6-7-15(12)19-21/h6-7,9-10,14H,4-5,8,11H2,1-3H3
InChIKeyNVSOAYIUWJEIST-UHFFFAOYSA-N
MW380.29 g/mol
LogP4.37
Rot. Bonds1

About tert-butyl 3-(5-bromoindazol-2-yl)piperidine-1-carboxylate

tert-butyl 3-(5-bromoindazol-2-yl)piperidine-1-carboxylate (PubChem CID 175058391) has the molecular formula C17H22BrN3O2 and a molecular weight of 380.29 g/mol. Its IUPAC name is tert-butyl 3-(5-bromoindazol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-bromoindazol-2-yl)piperidine-1-carboxylate
PubChem CID175058391
Molecular FormulaC17H22BrN3O2
Molecular Weight380.29 g/mol
Exact Mass379.09
IUPAC Nametert-butyl 3-(5-bromoindazol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2cc3cc(Br)ccc3n2)C1
InChIInChI=1S/C17H22BrN3O2/c1-17(2,3)23-16(22)20-8-4-5-14(11-20)21-10-12-9-13(18)6-7-15(12)19-21/h6-7,9-10,14H,4-5,8,11H2,1-3H3
InChIKeyNVSOAYIUWJEIST-UHFFFAOYSA-N
XLogP4.37
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(4-bromotriazol-1-yl)piperidine-1-carboxylate
CID 172993540
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CID 144571732
tert-butyl (3R)-3-(4-tert-butylpyrazol-1-yl)piperidine-1-carboxylate
CID 170927522
tert-butyl (3S)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 138621599
methyl 5-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylate
CID 170559738
tert-butyl 3-(3-bromoindazol-1-yl)piperidine-1-carboxylate;ethane
CID 171544267
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,2,4-triazole-3-carboxylate
CID 171137586
tert-butyl 3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidine-1-carboxylate
CID 170987412
tert-butyl (3R)-3-[4-amino-3-[(6-bromo-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 142749932
tert-butyl 3-[4-(aziridine-1-carbonyl)triazol-1-yl]piperidine-1-carboxylate
CID 103954440
tert-butyl 3-(3-bromopyrazolo[4,3-c]pyridin-1-yl)piperidine-1-carboxylate
CID 130248062
tert-butyl (3S)-3-[(7-bromoquinazolin-2-yl)methyl]piperidine-1-carboxylate
CID 158867074

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-bromoindazol-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-bromoindazol-2-yl)piperidine-1-carboxylate (CID 175058391) is tert-butyl 3-(5-bromoindazol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-bromoindazol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-bromoindazol-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(n2cc3cc(Br)ccc3n2)C1.
What is the InChIKey of tert-butyl 3-(5-bromoindazol-2-yl)piperidine-1-carboxylate?
The InChIKey is NVSOAYIUWJEIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2/c1-17(2,3)23-16(22)20-8-4-5-14(11-20)21-10-12-9-13(18)6-7-15(12)19-21/h6-7,9-10,14H,4-5,8,11H2,1-3H3.
What are the key properties of tert-butyl 3-(5-bromoindazol-2-yl)piperidine-1-carboxylate?
tert-butyl 3-(5-bromoindazol-2-yl)piperidine-1-carboxylate has a molecular weight of 380.29 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-bromoindazol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 175058391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).