[(2R)-3-bromo-2-hydroxypropyl] benzoate

C10H11BrO3 — CID 102180802

IUPAC[(2R)-3-bromo-2-hydroxypropyl] benzoate
SMILESO=C(OC[C@@H](O)CBr)c1ccccc1
InChIInChI=1S/C10H11BrO3/c11-6-9(12)7-14-10(13)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2/t9-/m0/s1
InChIKeyWPROCBDMOWIRCU-VIFPVBQESA-N
MW259.10 g/mol
LogP1.60
Rot. Bonds4

About [(2R)-3-bromo-2-hydroxypropyl] benzoate

[(2R)-3-bromo-2-hydroxypropyl] benzoate (PubChem CID 102180802) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is [(2R)-3-bromo-2-hydroxypropyl] benzoate.

Molecular Properties

Compound Name[(2R)-3-bromo-2-hydroxypropyl] benzoate
PubChem CID102180802
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Name[(2R)-3-bromo-2-hydroxypropyl] benzoate
SMILESO=C(OC[C@@H](O)CBr)c1ccccc1
InChIInChI=1S/C10H11BrO3/c11-6-9(12)7-14-10(13)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2/t9-/m0/s1
InChIKeyWPROCBDMOWIRCU-VIFPVBQESA-N
XLogP1.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 51.60
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

[(2S)-3-bromo-2-hydroxypropyl] benzoate
CID 102158882
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
[(2R)-2-hydroxypent-4-enyl] benzoate
CID 11106524
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] benzoate
CID 5134016
2,3-dihydroxypropyl benzoate dibenzoate
CID 20976561
(2-hydroxy-3-oxopent-4-enyl) benzoate
CID 174976400
4-bromo-3-hydroxy-1-phenylbutan-1-one
CID 13032297
[(2R)-2-phenylpropyl] benzoate
CID 101021839
[2-hydroxy-3-(2-iodopropan-2-yloxy)propyl] benzoate
CID 166949518
[2-(2,3-dihydroxypropoxy)-2-oxoethyl] benzoate
CID 118915907

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-bromo-2-hydroxypropyl] benzoate?
The IUPAC name of [(2R)-3-bromo-2-hydroxypropyl] benzoate (CID 102180802) is [(2R)-3-bromo-2-hydroxypropyl] benzoate.
What is the SMILES notation for [(2R)-3-bromo-2-hydroxypropyl] benzoate?
The canonical SMILES for [(2R)-3-bromo-2-hydroxypropyl] benzoate is O=C(OC[C@@H](O)CBr)c1ccccc1.
What is the InChIKey of [(2R)-3-bromo-2-hydroxypropyl] benzoate?
The InChIKey is WPROCBDMOWIRCU-VIFPVBQESA-N. The full InChI is InChI=1S/C10H11BrO3/c11-6-9(12)7-14-10(13)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2/t9-/m0/s1.
What are the key properties of [(2R)-3-bromo-2-hydroxypropyl] benzoate?
[(2R)-3-bromo-2-hydroxypropyl] benzoate has a molecular weight of 259.10 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-bromo-2-hydroxypropyl] benzoate is sourced from PubChem (CID 102180802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).