[(2S)-1-bromo-4-(2-hydroxyphenyl)butan-2-yl] acetate

C12H15BrO3 — CID 69247548

IUPAC[(2S)-1-bromo-4-(2-hydroxyphenyl)butan-2-yl] acetate
SMILESCC(=O)O[C@H](CBr)CCc1ccccc1O
InChIInChI=1S/C12H15BrO3/c1-9(14)16-11(8-13)7-6-10-4-2-3-5-12(10)15/h2-5,11,15H,6-8H2,1H3/t11-/m0/s1
InChIKeyQUVGTBHJGODRFB-NSHDSACASA-N
MW287.15 g/mol
LogP2.65
Rot. Bonds5

About [(2S)-1-bromo-4-(2-hydroxyphenyl)butan-2-yl] acetate

[(2S)-1-bromo-4-(2-hydroxyphenyl)butan-2-yl] acetate (PubChem CID 69247548) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is [(2S)-1-bromo-4-(2-hydroxyphenyl)butan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-bromo-4-(2-hydroxyphenyl)butan-2-yl] acetate
PubChem CID69247548
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name[(2S)-1-bromo-4-(2-hydroxyphenyl)butan-2-yl] acetate
SMILESCC(=O)O[C@H](CBr)CCc1ccccc1O
InChIInChI=1S/C12H15BrO3/c1-9(14)16-11(8-13)7-6-10-4-2-3-5-12(10)15/h2-5,11,15H,6-8H2,1H3/t11-/m0/s1
InChIKeyQUVGTBHJGODRFB-NSHDSACASA-N
XLogP2.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.65
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

[1-bromo-4-(5-fluoro-2-methoxyphenyl)butan-2-yl] acetate
CID 69246555
[1-bromo-3-(5-chloro-2-hydroxyphenyl)propan-2-yl] acetate
CID 68966145
1-bromopentan-2-yl acetate
CID 14264119
(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204
[(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate
CID 118705262
[(3R)-3-acetyloxy-4-bromobutyl] acetate
CID 87749415
(9-hydroxy-1-phenylnonan-3-yl) acetate
CID 10850236
[5-(2-hydroxyphenyl)-1-(methylamino)-1-oxopentan-2-yl] carbamate
CID 175536657
2-(2-hydroxyphenyl)ethyl methyl carbonate
CID 102381478
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
[(Z)-5-acetyloxy-2-methyl-7-phenylhept-2-enyl] acetate
CID 10566425
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-bromo-4-(2-hydroxyphenyl)butan-2-yl] acetate?
The IUPAC name of [(2S)-1-bromo-4-(2-hydroxyphenyl)butan-2-yl] acetate (CID 69247548) is [(2S)-1-bromo-4-(2-hydroxyphenyl)butan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-bromo-4-(2-hydroxyphenyl)butan-2-yl] acetate?
The canonical SMILES for [(2S)-1-bromo-4-(2-hydroxyphenyl)butan-2-yl] acetate is CC(=O)O[C@H](CBr)CCc1ccccc1O.
What is the InChIKey of [(2S)-1-bromo-4-(2-hydroxyphenyl)butan-2-yl] acetate?
The InChIKey is QUVGTBHJGODRFB-NSHDSACASA-N. The full InChI is InChI=1S/C12H15BrO3/c1-9(14)16-11(8-13)7-6-10-4-2-3-5-12(10)15/h2-5,11,15H,6-8H2,1H3/t11-/m0/s1.
What are the key properties of [(2S)-1-bromo-4-(2-hydroxyphenyl)butan-2-yl] acetate?
[(2S)-1-bromo-4-(2-hydroxyphenyl)butan-2-yl] acetate has a molecular weight of 287.15 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-bromo-4-(2-hydroxyphenyl)butan-2-yl] acetate is sourced from PubChem (CID 69247548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).