benzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C16H20BrNO2 — CID 171937053

IUPACbenzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2CCC1CC(CBr)C2
InChIInChI=1S/C16H20BrNO2/c17-10-13-8-14-6-7-15(9-13)18(14)16(19)20-11-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2
InChIKeyDWSPJESIDHCETC-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.96
Rot. Bonds3

About benzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171937053) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is benzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171937053
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Namebenzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2CCC1CC(CBr)C2
InChIInChI=1S/C16H20BrNO2/c17-10-13-8-14-6-7-15(9-13)18(14)16(19)20-11-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2
InChIKeyDWSPJESIDHCETC-UHFFFAOYSA-N
XLogP3.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.96
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

benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043315
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
benzyl 3-(hydroxymethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937282
benzyl 3-(sulfanylmethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937329
benzyl (1R,5R)-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043320
benzyl 3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936899
benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906
benzyl 3-(2-cyclobutylacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938793
benzyl 3-(2-methylbut-2-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938261
benzyl 3-(2-methylpropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938863
benzyl (1S,5R)-3-[(pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69414258
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171937053) is benzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(OCc1ccccc1)N1C2CCC1CC(CBr)C2.
What is the InChIKey of benzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is DWSPJESIDHCETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c17-10-13-8-14-6-7-15(9-13)18(14)16(19)20-11-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2.
What are the key properties of benzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 338.25 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171937053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).