[(1S,2S,4R,5R)-4-hydroxy-2-bicyclo[3.1.0]hexanyl] (2S)-2-bromopropanoate

C9H13BrO3 — CID 10399792

IUPAC[(1S,2S,4R,5R)-4-hydroxy-2-bicyclo[3.1.0]hexanyl] (2S)-2-bromopropanoate
SMILESC[C@H](Br)C(=O)O[C@H]1C[C@@H](O)[C@@H]2C[C@@H]21
InChIInChI=1S/C9H13BrO3/c1-4(10)9(12)13-8-3-7(11)5-2-6(5)8/h4-8,11H,2-3H2,1H3/t4-,5+,6-,7+,8-/m0/s1
InChIKeyVHKZYEFFDORTCC-YMVPXFTJSA-N
MW249.10 g/mol
LogP1.08
Rot. Bonds2

About [(1S,2S,4R,5R)-4-hydroxy-2-bicyclo[3.1.0]hexanyl] (2S)-2-bromopropanoate

[(1S,2S,4R,5R)-4-hydroxy-2-bicyclo[3.1.0]hexanyl] (2S)-2-bromopropanoate (PubChem CID 10399792) has the molecular formula C9H13BrO3 and a molecular weight of 249.10 g/mol. Its IUPAC name is [(1S,2S,4R,5R)-4-hydroxy-2-bicyclo[3.1.0]hexanyl] (2S)-2-bromopropanoate.

Molecular Properties

Compound Name[(1S,2S,4R,5R)-4-hydroxy-2-bicyclo[3.1.0]hexanyl] (2S)-2-bromopropanoate
PubChem CID10399792
Molecular FormulaC9H13BrO3
Molecular Weight249.10 g/mol
Exact Mass248.00
IUPAC Name[(1S,2S,4R,5R)-4-hydroxy-2-bicyclo[3.1.0]hexanyl] (2S)-2-bromopropanoate
SMILESC[C@H](Br)C(=O)O[C@H]1C[C@@H](O)[C@@H]2C[C@@H]21
InChIInChI=1S/C9H13BrO3/c1-4(10)9(12)13-8-3-7(11)5-2-6(5)8/h4-8,11H,2-3H2,1H3/t4-,5+,6-,7+,8-/m0/s1
InChIKeyVHKZYEFFDORTCC-YMVPXFTJSA-N
XLogP1.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,5R)-4-hydroxy-2-bicyclo[3.1.0]hexanyl] (2S)-2-bromopropanoate?
The IUPAC name of [(1S,2S,4R,5R)-4-hydroxy-2-bicyclo[3.1.0]hexanyl] (2S)-2-bromopropanoate (CID 10399792) is [(1S,2S,4R,5R)-4-hydroxy-2-bicyclo[3.1.0]hexanyl] (2S)-2-bromopropanoate.
What is the SMILES notation for [(1S,2S,4R,5R)-4-hydroxy-2-bicyclo[3.1.0]hexanyl] (2S)-2-bromopropanoate?
The canonical SMILES for [(1S,2S,4R,5R)-4-hydroxy-2-bicyclo[3.1.0]hexanyl] (2S)-2-bromopropanoate is C[C@H](Br)C(=O)O[C@H]1C[C@@H](O)[C@@H]2C[C@@H]21.
What is the InChIKey of [(1S,2S,4R,5R)-4-hydroxy-2-bicyclo[3.1.0]hexanyl] (2S)-2-bromopropanoate?
The InChIKey is VHKZYEFFDORTCC-YMVPXFTJSA-N. The full InChI is InChI=1S/C9H13BrO3/c1-4(10)9(12)13-8-3-7(11)5-2-6(5)8/h4-8,11H,2-3H2,1H3/t4-,5+,6-,7+,8-/m0/s1.
What are the key properties of [(1S,2S,4R,5R)-4-hydroxy-2-bicyclo[3.1.0]hexanyl] (2S)-2-bromopropanoate?
[(1S,2S,4R,5R)-4-hydroxy-2-bicyclo[3.1.0]hexanyl] (2S)-2-bromopropanoate has a molecular weight of 249.10 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,5R)-4-hydroxy-2-bicyclo[3.1.0]hexanyl] (2S)-2-bromopropanoate is sourced from PubChem (CID 10399792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).