tert-butyl 2-(bromomethyl)-6-azaspiro[2.5]octane-6-carboxylate

C13H22BrNO2 — CID 121207544

IUPACtert-butyl 2-(bromomethyl)-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC2CBr
InChIInChI=1S/C13H22BrNO2/c1-12(2,3)17-11(16)15-6-4-13(5-7-15)8-10(13)9-14/h10H,4-9H2,1-3H3
InChIKeyJAHRUPJRTPMZTM-UHFFFAOYSA-N
MW304.23 g/mol
LogP3.42
Rot. Bonds1

About tert-butyl 2-(bromomethyl)-6-azaspiro[2.5]octane-6-carboxylate

tert-butyl 2-(bromomethyl)-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 121207544) has the molecular formula C13H22BrNO2 and a molecular weight of 304.23 g/mol. Its IUPAC name is tert-butyl 2-(bromomethyl)-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(bromomethyl)-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID121207544
Molecular FormulaC13H22BrNO2
Molecular Weight304.23 g/mol
Exact Mass303.08
IUPAC Nametert-butyl 2-(bromomethyl)-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC2CBr
InChIInChI=1S/C13H22BrNO2/c1-12(2,3)17-11(16)15-6-4-13(5-7-15)8-10(13)9-14/h10H,4-9H2,1-3H3
InChIKeyJAHRUPJRTPMZTM-UHFFFAOYSA-N
XLogP3.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 53.42
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 2-(aminomethyl)-6-azaspiro[2.5]octane-6-carboxylate;hydrochloride
CID 86280112
tert-butyl 2-butyl-6-azaspiro[2.5]octane-6-carboxylate
CID 150980287
tert-butyl (4S)-4-amino-2,2-difluoro-8-azaspiro[4.5]decane-8-carboxylate
CID 155904836
tert-butyl 2-(3-oxobutyl)-5-azaspiro[2.4]heptane-5-carboxylate
CID 84711913
tert-butyl 2-[methoxy(methyl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 121207545
tert-butyl 2-(2-aminopropyl)-5-azaspiro[2.4]heptane-5-carboxylate
CID 84708274
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 5-amino-3-azaspiro[5.5]undecane-3-carboxylate
CID 76850181
potassium trifluoro-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octan-2-yl]boranuide
CID 146155743
tert-butyl 2-(azidomethyl)-5-azaspiro[2.4]heptane-5-carboxylate
CID 172759545
tert-butyl 5-amino-2-methyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 135396359
tert-butyl 1,2-dimethyl-6-azaspiro[2.5]octane-6-carboxylate
CID 58482290

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(bromomethyl)-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of tert-butyl 2-(bromomethyl)-6-azaspiro[2.5]octane-6-carboxylate (CID 121207544) is tert-butyl 2-(bromomethyl)-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(bromomethyl)-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for tert-butyl 2-(bromomethyl)-6-azaspiro[2.5]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC2CBr.
What is the InChIKey of tert-butyl 2-(bromomethyl)-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is JAHRUPJRTPMZTM-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(13)9-14/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-(bromomethyl)-6-azaspiro[2.5]octane-6-carboxylate?
tert-butyl 2-(bromomethyl)-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 304.23 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(bromomethyl)-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 121207544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).