tert-butyl 7-(bromomethyl)-2-azaspiro[3.5]nonane-2-carboxylate

C14H24BrNO2 — CID 163218590

IUPACtert-butyl 7-(bromomethyl)-2-azaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCC(CBr)CC2)C1
InChIInChI=1S/C14H24BrNO2/c1-13(2,3)18-12(17)16-9-14(10-16)6-4-11(8-15)5-7-14/h11H,4-10H2,1-3H3
InChIKeyFPENHMYQYNUYPC-UHFFFAOYSA-N
MW318.25 g/mol
LogP3.81
Rot. Bonds1

About tert-butyl 7-(bromomethyl)-2-azaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-(bromomethyl)-2-azaspiro[3.5]nonane-2-carboxylate (PubChem CID 163218590) has the molecular formula C14H24BrNO2 and a molecular weight of 318.25 g/mol. Its IUPAC name is tert-butyl 7-(bromomethyl)-2-azaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(bromomethyl)-2-azaspiro[3.5]nonane-2-carboxylate
PubChem CID163218590
Molecular FormulaC14H24BrNO2
Molecular Weight318.25 g/mol
Exact Mass317.10
IUPAC Nametert-butyl 7-(bromomethyl)-2-azaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCC(CBr)CC2)C1
InChIInChI=1S/C14H24BrNO2/c1-13(2,3)18-12(17)16-9-14(10-16)6-4-11(8-15)5-7-14/h11H,4-10H2,1-3H3
InChIKeyFPENHMYQYNUYPC-UHFFFAOYSA-N
XLogP3.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 53.81
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 7-methoxy-2-azaspiro[3.5]nonane-2-carboxylate
CID 144515725
tert-butyl 7-(4-methoxycyclohexyl)-2-azaspiro[3.5]nonane-2-carboxylate
CID 176982512
tert-butyl (7S)-7-hydroxy-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate
CID 167108536
tert-butyl (6R,7R)-7-hydroxy-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate
CID 170617037
tert-butyl 8-amino-2-azaspiro[4.5]decane-2-carboxylate
CID 71630735
tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;ethane
CID 168901437
tert-butyl 2-(2-prop-2-ynyl-2-azaspiro[3.5]nonan-7-yl)acetate
CID 176906089
tert-butyl (3R)-3-(hydroxymethyl)-8-azaspiro[4.5]decane-8-carboxylate
CID 124896537
tert-butyl 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 144686266
tert-butyl 7-(cyclohexanecarbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 163728766
tert-butyl 9-bromo-3-azaspiro[5.5]undecane-3-carboxylate
CID 156503670
tert-butyl (5R)-8-hydroxy-2-azaspiro[4.4]nonane-2-carboxylate
CID 163302209

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(bromomethyl)-2-azaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-(bromomethyl)-2-azaspiro[3.5]nonane-2-carboxylate (CID 163218590) is tert-butyl 7-(bromomethyl)-2-azaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(bromomethyl)-2-azaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-(bromomethyl)-2-azaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCC(CBr)CC2)C1.
What is the InChIKey of tert-butyl 7-(bromomethyl)-2-azaspiro[3.5]nonane-2-carboxylate?
The InChIKey is FPENHMYQYNUYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrNO2/c1-13(2,3)18-12(17)16-9-14(10-16)6-4-11(8-15)5-7-14/h11H,4-10H2,1-3H3.
What are the key properties of tert-butyl 7-(bromomethyl)-2-azaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-(bromomethyl)-2-azaspiro[3.5]nonane-2-carboxylate has a molecular weight of 318.25 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(bromomethyl)-2-azaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 163218590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).