tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate

C17H22BrN3O2 — CID 57095854

IUPACtert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncc3cc(Br)ccc32)CC1
InChIInChI=1S/C17H22BrN3O2/c1-17(2,3)23-16(22)20-8-6-14(7-9-20)21-15-5-4-13(18)10-12(15)11-19-21/h4-5,10-11,14H,6-9H2,1-3H3
InChIKeyAIMZSMNSYWRZMQ-UHFFFAOYSA-N
MW380.29 g/mol
LogP4.37
Rot. Bonds1

About tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate

tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate (PubChem CID 57095854) has the molecular formula C17H22BrN3O2 and a molecular weight of 380.29 g/mol. Its IUPAC name is tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate
PubChem CID57095854
Molecular FormulaC17H22BrN3O2
Molecular Weight380.29 g/mol
Exact Mass379.09
IUPAC Nametert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncc3cc(Br)ccc32)CC1
InChIInChI=1S/C17H22BrN3O2/c1-17(2,3)23-16(22)20-8-6-14(7-9-20)21-15-5-4-13(18)10-12(15)11-19-21/h4-5,10-11,14H,6-9H2,1-3H3
InChIKeyAIMZSMNSYWRZMQ-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate (CID 57095854) is tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ncc3cc(Br)ccc32)CC1.
What is the InChIKey of tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate?
The InChIKey is AIMZSMNSYWRZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2/c1-17(2,3)23-16(22)20-8-6-14(7-9-20)21-15-5-4-13(18)10-12(15)11-19-21/h4-5,10-11,14H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(5-bromoindazol-1-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 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 57095854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).