tert-butyl 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate

C15H22BrN3O2 — CID 156792188

IUPACtert-butyl 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCc1cc(Br)nn1C1CC2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H22BrN3O2/c1-10-5-12(16)17-19(10)11-6-15(7-11)8-18(9-15)13(20)21-14(2,3)4/h5,11H,6-9H2,1-4H3
InChIKeyMSOAZLVBYIUPFO-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.53
Rot. Bonds1

About tert-butyl 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 156792188) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is tert-butyl 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID156792188
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Nametert-butyl 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCc1cc(Br)nn1C1CC2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H22BrN3O2/c1-10-5-12(16)17-19(10)11-6-15(7-11)8-18(9-15)13(20)21-14(2,3)4/h5,11H,6-9H2,1-4H3
InChIKeyMSOAZLVBYIUPFO-UHFFFAOYSA-N
XLogP3.53
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.53
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-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate (CID 156792188) is tert-butyl 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate is Cc1cc(Br)nn1C1CC2(C1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is MSOAZLVBYIUPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-10-5-12(16)17-19(10)11-6-15(7-11)8-18(9-15)13(20)21-14(2,3)4/h5,11H,6-9H2,1-4H3.
What are the key properties of tert-butyl 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 356.26 g/mol, XLogP of 3.53, 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-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 156792188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).