tert-butyl 9-bromo-3-azaspiro[5.5]undecane-3-carboxylate

C15H26BrNO2 — CID 156503670

IUPACtert-butyl 9-bromo-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(Br)CC2)CC1
InChIInChI=1S/C15H26BrNO2/c1-14(2,3)19-13(18)17-10-8-15(9-11-17)6-4-12(16)5-7-15/h12H,4-11H2,1-3H3
InChIKeyVLJSVHZIEKLYCZ-UHFFFAOYSA-N
MW332.28 g/mol
LogP4.34
Rot. Bonds

About tert-butyl 9-bromo-3-azaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-bromo-3-azaspiro[5.5]undecane-3-carboxylate (PubChem CID 156503670) has the molecular formula C15H26BrNO2 and a molecular weight of 332.28 g/mol. Its IUPAC name is tert-butyl 9-bromo-3-azaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-bromo-3-azaspiro[5.5]undecane-3-carboxylate
PubChem CID156503670
Molecular FormulaC15H26BrNO2
Molecular Weight332.28 g/mol
Exact Mass331.11
IUPAC Nametert-butyl 9-bromo-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(Br)CC2)CC1
InChIInChI=1S/C15H26BrNO2/c1-14(2,3)19-13(18)17-10-8-15(9-11-17)6-4-12(16)5-7-15/h12H,4-11H2,1-3H3
InChIKeyVLJSVHZIEKLYCZ-UHFFFAOYSA-N
XLogP4.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 9-(azetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate
CID 66850495
tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate
CID 142473443
tert-butyl 9-hydroxy-9-methyl-3-azaspiro[5.5]undecane-3-carboxylate
CID 155893365
tert-butyl (3R)-3-(hydroxymethyl)-8-azaspiro[4.5]decane-8-carboxylate
CID 124896537
tert-butyl 9-[(1R)-1-hydroxyprop-2-ynyl]-3-azaspiro[5.5]undecane-3-carboxylate
CID 176890601
tert-butyl 9-(1-fluorocyclopropanecarbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 171832484
tert-butyl 8-amino-2-azaspiro[4.5]decane-2-carboxylate
CID 71630735
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939891
tert-butyl 7-bromo-1-azaspiro[3.5]nonane-1-carboxylate
CID 155894832

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-bromo-3-azaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-bromo-3-azaspiro[5.5]undecane-3-carboxylate (CID 156503670) is tert-butyl 9-bromo-3-azaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-bromo-3-azaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-bromo-3-azaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCC(Br)CC2)CC1.
What is the InChIKey of tert-butyl 9-bromo-3-azaspiro[5.5]undecane-3-carboxylate?
The InChIKey is VLJSVHZIEKLYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrNO2/c1-14(2,3)19-13(18)17-10-8-15(9-11-17)6-4-12(16)5-7-15/h12H,4-11H2,1-3H3.
What are the key properties of tert-butyl 9-bromo-3-azaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-bromo-3-azaspiro[5.5]undecane-3-carboxylate has a molecular weight of 332.28 g/mol, XLogP of 4.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-bromo-3-azaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 156503670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).