benzyl (1R,4S,5R,6S)-5-bromo-6-chloro-2-azabicyclo[2.1.1]hexane-2-carboxylate

C13H13BrClNO2 — CID 11002052

IUPACbenzyl (1R,4S,5R,6S)-5-bromo-6-chloro-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H]2[C@H](Cl)[C@@H]1[C@@H]2Br
InChIInChI=1S/C13H13BrClNO2/c14-10-9-6-16(12(10)11(9)15)13(17)18-7-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2/t9-,10-,11+,12+/m1/s1
InChIKeyURYJVILRCZPPQN-WYUUTHIRSA-N
MW330.61 g/mol
LogP3.01
Rot. Bonds2

About benzyl (1R,4S,5R,6S)-5-bromo-6-chloro-2-azabicyclo[2.1.1]hexane-2-carboxylate

benzyl (1R,4S,5R,6S)-5-bromo-6-chloro-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 11002052) has the molecular formula C13H13BrClNO2 and a molecular weight of 330.61 g/mol. Its IUPAC name is benzyl (1R,4S,5R,6S)-5-bromo-6-chloro-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,4S,5R,6S)-5-bromo-6-chloro-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID11002052
Molecular FormulaC13H13BrClNO2
Molecular Weight330.61 g/mol
Exact Mass328.98
IUPAC Namebenzyl (1R,4S,5R,6S)-5-bromo-6-chloro-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H]2[C@H](Cl)[C@@H]1[C@@H]2Br
InChIInChI=1S/C13H13BrClNO2/c14-10-9-6-16(12(10)11(9)15)13(17)18-7-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2/t9-,10-,11+,12+/m1/s1
InChIKeyURYJVILRCZPPQN-WYUUTHIRSA-N
XLogP3.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.61
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze benzyl (1R,4S,5R,6S)-5-bromo-6-chloro-2-azabicyclo[2.1.1]hexane-2-carboxylate with MolForge

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Related Compounds

benzyl (1R,4S,5R,6R)-5-bromo-6-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 53305965
benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 134934618
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
benzyl (1S,8S)-8-fluoro-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate
CID 177267563
benzyl (4S)-4-(bromomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 67707384
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl (7R,9R)-12-hydroxy-4-methyl-6-oxo-11-azatricyclo[7.2.2.02,7]tridecane-11-carboxylate
CID 134940102
benzyl (2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 58908385
benzyl 2-[(4-bromophenyl)methyl]-3-hydroxyazetidine-1-carboxylate
CID 118903379
benzyl (2R)-2-benzyl-3-oxoazetidine-1-carboxylate
CID 101153820
benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 166058020
benzyl (1R,3S,4S,7R)-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 14523421

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,4S,5R,6S)-5-bromo-6-chloro-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of benzyl (1R,4S,5R,6S)-5-bromo-6-chloro-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 11002052) is benzyl (1R,4S,5R,6S)-5-bromo-6-chloro-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for benzyl (1R,4S,5R,6S)-5-bromo-6-chloro-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for benzyl (1R,4S,5R,6S)-5-bromo-6-chloro-2-azabicyclo[2.1.1]hexane-2-carboxylate is O=C(OCc1ccccc1)N1C[C@H]2[C@H](Cl)[C@@H]1[C@@H]2Br.
What is the InChIKey of benzyl (1R,4S,5R,6S)-5-bromo-6-chloro-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is URYJVILRCZPPQN-WYUUTHIRSA-N. The full InChI is InChI=1S/C13H13BrClNO2/c14-10-9-6-16(12(10)11(9)15)13(17)18-7-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2/t9-,10-,11+,12+/m1/s1.
What are the key properties of benzyl (1R,4S,5R,6S)-5-bromo-6-chloro-2-azabicyclo[2.1.1]hexane-2-carboxylate?
benzyl (1R,4S,5R,6S)-5-bromo-6-chloro-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 330.61 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,4S,5R,6S)-5-bromo-6-chloro-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 11002052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).