tert-butyl 7-bromo-1-azaspiro[3.5]nonane-1-carboxylate

C13H22BrNO2 — CID 155894832

IUPACtert-butyl 7-bromo-1-azaspiro[3.5]nonane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC12CCC(Br)CC2
InChIInChI=1S/C13H22BrNO2/c1-12(2,3)17-11(16)15-9-8-13(15)6-4-10(14)5-7-13/h10H,4-9H2,1-3H3
InChIKeyLZSVIJXEPIVCBS-UHFFFAOYSA-N
MW304.23 g/mol
LogP3.70
Rot. Bonds

About tert-butyl 7-bromo-1-azaspiro[3.5]nonane-1-carboxylate

tert-butyl 7-bromo-1-azaspiro[3.5]nonane-1-carboxylate (PubChem CID 155894832) has the molecular formula C13H22BrNO2 and a molecular weight of 304.23 g/mol. Its IUPAC name is tert-butyl 7-bromo-1-azaspiro[3.5]nonane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-bromo-1-azaspiro[3.5]nonane-1-carboxylate
PubChem CID155894832
Molecular FormulaC13H22BrNO2
Molecular Weight304.23 g/mol
Exact Mass303.08
IUPAC Nametert-butyl 7-bromo-1-azaspiro[3.5]nonane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC12CCC(Br)CC2
InChIInChI=1S/C13H22BrNO2/c1-12(2,3)17-11(16)15-9-8-13(15)6-4-10(14)5-7-13/h10H,4-9H2,1-3H3
InChIKeyLZSVIJXEPIVCBS-UHFFFAOYSA-N
XLogP3.70
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 ≤ 53.70
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-amino-1-azaspiro[3.4]octane-1-carboxylate
CID 138112241
tert-butyl 7-tert-butyl-1,7-diazaspiro[3.5]nonane-1-carboxylate
CID 134506707
tert-butyl 9-hydroxy-1-azaspiro[5.5]undecane-1-carboxylate
CID 155895162
tert-butyl 6-amino-1-azaspiro[3.3]heptane-1-carboxylate
CID 56962197
tert-butyl 9-bromo-3-azaspiro[5.5]undecane-3-carboxylate
CID 156503670
tert-butyl 1,7-diazaspiro[3.4]octane-1-carboxylate;oxalic acid
CID 118705199
tert-butyl (7S)-7-amino-4-azaspiro[2.5]octane-4-carboxylate
CID 171991625
tert-butyl 6-(aminomethyl)-1-azaspiro[3.5]nonane-1-carboxylate
CID 155892408
tert-butyl 6-methylsulfonyloxy-1-azaspiro[3.3]heptane-1-carboxylate
CID 90156265
6-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-1-azaspiro[3.4]octane-7-carboxylic acid
CID 21307005
tert-butyl 6-ethynyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate
CID 170917651
1-O-tert-butyl 7-O-methyl 6-amino-1-azaspiro[3.4]octane-1,7-dicarboxylate
CID 21307053

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-1-azaspiro[3.5]nonane-1-carboxylate?
The IUPAC name of tert-butyl 7-bromo-1-azaspiro[3.5]nonane-1-carboxylate (CID 155894832) is tert-butyl 7-bromo-1-azaspiro[3.5]nonane-1-carboxylate.
What is the SMILES notation for tert-butyl 7-bromo-1-azaspiro[3.5]nonane-1-carboxylate?
The canonical SMILES for tert-butyl 7-bromo-1-azaspiro[3.5]nonane-1-carboxylate is CC(C)(C)OC(=O)N1CCC12CCC(Br)CC2.
What is the InChIKey of tert-butyl 7-bromo-1-azaspiro[3.5]nonane-1-carboxylate?
The InChIKey is LZSVIJXEPIVCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO2/c1-12(2,3)17-11(16)15-9-8-13(15)6-4-10(14)5-7-13/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 7-bromo-1-azaspiro[3.5]nonane-1-carboxylate?
tert-butyl 7-bromo-1-azaspiro[3.5]nonane-1-carboxylate has a molecular weight of 304.23 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-1-azaspiro[3.5]nonane-1-carboxylate is sourced from PubChem (CID 155894832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).