tert-butyl 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate

C13H22BrNO2 — CID 67371301

IUPACtert-butyl 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(Br)C2
InChIInChI=1S/C13H22BrNO2/c1-12(2,3)17-11(16)15-6-4-13(5-7-15)8-10(14)9-13/h10H,4-9H2,1-3H3
InChIKeyGACABBWTCSUAEK-UHFFFAOYSA-N
MW304.23 g/mol
LogP3.56
Rot. Bonds

About tert-butyl 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 67371301) has the molecular formula C13H22BrNO2 and a molecular weight of 304.23 g/mol. Its IUPAC name is tert-butyl 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID67371301
Molecular FormulaC13H22BrNO2
Molecular Weight304.23 g/mol
Exact Mass303.08
IUPAC Nametert-butyl 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(Br)C2
InChIInChI=1S/C13H22BrNO2/c1-12(2,3)17-11(16)15-6-4-13(5-7-15)8-10(14)9-13/h10H,4-9H2,1-3H3
InChIKeyGACABBWTCSUAEK-UHFFFAOYSA-N
XLogP3.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate (CID 67371301) is tert-butyl 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(Br)C2.
What is the InChIKey of tert-butyl 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is GACABBWTCSUAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO2/c1-12(2,3)17-11(16)15-6-4-13(5-7-15)8-10(14)9-13/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 304.23 g/mol, XLogP of 3.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 67371301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).