benzyl (1S,4S,6S)-6-(bromomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate

C16H20BrNO2 — CID 125425578

IUPACbenzyl (1S,4S,6S)-6-(bromomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H]2CC[C@H]1[C@@H](CBr)C2
InChIInChI=1S/C16H20BrNO2/c17-9-14-8-13-6-7-15(14)18(10-13)16(19)20-11-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2/t13-,14+,15-/m0/s1
InChIKeyKPEVYZNVXABMRG-ZNMIVQPWSA-N
MW338.25 g/mol
LogP3.82
Rot. Bonds3

About benzyl (1S,4S,6S)-6-(bromomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate

benzyl (1S,4S,6S)-6-(bromomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 125425578) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is benzyl (1S,4S,6S)-6-(bromomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,4S,6S)-6-(bromomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID125425578
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Namebenzyl (1S,4S,6S)-6-(bromomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H]2CC[C@H]1[C@@H](CBr)C2
InChIInChI=1S/C16H20BrNO2/c17-9-14-8-13-6-7-15(14)18(10-13)16(19)20-11-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2/t13-,14+,15-/m0/s1
InChIKeyKPEVYZNVXABMRG-ZNMIVQPWSA-N
XLogP3.82
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 ≤ 53.82
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

(3S,6R)-6-cyclobutyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 178194318
ethyl (1R,4S,6R)-6-(benzylamino)-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 57260003
benzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937053
benzyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate
CID 130960902
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
(1R,4S)-7-phenylmethoxycarbonyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 86702797
(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
CID 131028084
benzyl 2-formyl-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 91406208
benzyl (4S)-4-(bromomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 67707384

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,4S,6S)-6-(bromomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of benzyl (1S,4S,6S)-6-(bromomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 125425578) is benzyl (1S,4S,6S)-6-(bromomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for benzyl (1S,4S,6S)-6-(bromomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for benzyl (1S,4S,6S)-6-(bromomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate is O=C(OCc1ccccc1)N1C[C@H]2CC[C@H]1[C@@H](CBr)C2.
What is the InChIKey of benzyl (1S,4S,6S)-6-(bromomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is KPEVYZNVXABMRG-ZNMIVQPWSA-N. The full InChI is InChI=1S/C16H20BrNO2/c17-9-14-8-13-6-7-15(14)18(10-13)16(19)20-11-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2/t13-,14+,15-/m0/s1.
What are the key properties of benzyl (1S,4S,6S)-6-(bromomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate?
benzyl (1S,4S,6S)-6-(bromomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 338.25 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,4S,6S)-6-(bromomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 125425578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).