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

C13H14BrNO3 — CID 53305965

IUPACbenzyl (1R,4S,5R,6R)-5-bromo-6-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H]2[C@@H](O)[C@@H]1[C@@H]2Br
InChIInChI=1S/C13H14BrNO3/c14-10-9-6-15(11(10)12(9)16)13(17)18-7-8-4-2-1-3-5-8/h1-5,9-12,16H,6-7H2/t9-,10-,11+,12-/m1/s1
InChIKeyXENYZQBQUARTHS-WISYIIOYSA-N
MW312.16 g/mol
LogP1.76
Rot. Bonds2

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

benzyl (1R,4S,5R,6R)-5-bromo-6-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 53305965) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is benzyl (1R,4S,5R,6R)-5-bromo-6-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,4S,5R,6R)-5-bromo-6-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID53305965
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Namebenzyl (1R,4S,5R,6R)-5-bromo-6-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H]2[C@@H](O)[C@@H]1[C@@H]2Br
InChIInChI=1S/C13H14BrNO3/c14-10-9-6-15(11(10)12(9)16)13(17)18-7-8-4-2-1-3-5-8/h1-5,9-12,16H,6-7H2/t9-,10-,11+,12-/m1/s1
InChIKeyXENYZQBQUARTHS-WISYIIOYSA-N
XLogP1.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (1R,4S,5R,6S)-5-bromo-6-chloro-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 11002052
benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 134934618
benzyl 2-[(4-bromophenyl)methyl]-3-hydroxyazetidine-1-carboxylate
CID 118903379
benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 166058020
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
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,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 54234603
benzyl (2S,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 97112056
benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
benzyl (2S,4S)-2-hydroxy-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 66592753
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,4S,5R,6R)-5-bromo-6-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of benzyl (1R,4S,5R,6R)-5-bromo-6-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 53305965) is benzyl (1R,4S,5R,6R)-5-bromo-6-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for benzyl (1R,4S,5R,6R)-5-bromo-6-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for benzyl (1R,4S,5R,6R)-5-bromo-6-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate is O=C(OCc1ccccc1)N1C[C@H]2[C@@H](O)[C@@H]1[C@@H]2Br.
What is the InChIKey of benzyl (1R,4S,5R,6R)-5-bromo-6-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is XENYZQBQUARTHS-WISYIIOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c14-10-9-6-15(11(10)12(9)16)13(17)18-7-8-4-2-1-3-5-8/h1-5,9-12,16H,6-7H2/t9-,10-,11+,12-/m1/s1.
What are the key properties of benzyl (1R,4S,5R,6R)-5-bromo-6-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate?
benzyl (1R,4S,5R,6R)-5-bromo-6-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 312.16 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,4S,5R,6R)-5-bromo-6-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 53305965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).