tert-butyl 6-(3-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate

C14H20BrN3O2 — CID 166543607

IUPACtert-butyl 6-(3-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(n3ccc(Br)n3)C2)C1
InChIInChI=1S/C14H20BrN3O2/c1-13(2,3)20-12(19)17-8-14(9-17)6-10(7-14)18-5-4-11(15)16-18/h4-5,10H,6-9H2,1-3H3
InChIKeyCZQKKKVTSSKWDG-UHFFFAOYSA-N
MW342.24 g/mol
LogP3.22
Rot. Bonds1

About tert-butyl 6-(3-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-(3-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 166543607) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is tert-butyl 6-(3-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID166543607
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Nametert-butyl 6-(3-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(n3ccc(Br)n3)C2)C1
InChIInChI=1S/C14H20BrN3O2/c1-13(2,3)20-12(19)17-8-14(9-17)6-10(7-14)18-5-4-11(15)16-18/h4-5,10H,6-9H2,1-3H3
InChIKeyCZQKKKVTSSKWDG-UHFFFAOYSA-N
XLogP3.22
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(3-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate (CID 166543607) is tert-butyl 6-(3-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(3-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(3-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(n3ccc(Br)n3)C2)C1.
What is the InChIKey of tert-butyl 6-(3-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is CZQKKKVTSSKWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-13(2,3)20-12(19)17-8-14(9-17)6-10(7-14)18-5-4-11(15)16-18/h4-5,10H,6-9H2,1-3H3.
What are the key properties of tert-butyl 6-(3-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-(3-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 342.24 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 166543607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).