methyl 5-[(1R)-2-bromo-1-hydroxyethyl]-2-methylbenzoate

C11H13BrO3 — CID 58100133

IUPACmethyl 5-[(1R)-2-bromo-1-hydroxyethyl]-2-methylbenzoate
SMILESCOC(=O)c1cc([C@@H](O)CBr)ccc1C
InChIInChI=1S/C11H13BrO3/c1-7-3-4-8(10(13)6-12)5-9(7)11(14)15-2/h3-5,10,13H,6H2,1-2H3/t10-/m0/s1
InChIKeyYPKJYTNWKIDOGO-JTQLQIEISA-N
MW273.13 g/mol
LogP2.21
Rot. Bonds3

About methyl 5-[(1R)-2-bromo-1-hydroxyethyl]-2-methylbenzoate

methyl 5-[(1R)-2-bromo-1-hydroxyethyl]-2-methylbenzoate (PubChem CID 58100133) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is methyl 5-[(1R)-2-bromo-1-hydroxyethyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[(1R)-2-bromo-1-hydroxyethyl]-2-methylbenzoate
PubChem CID58100133
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Namemethyl 5-[(1R)-2-bromo-1-hydroxyethyl]-2-methylbenzoate
SMILESCOC(=O)c1cc([C@@H](O)CBr)ccc1C
InChIInChI=1S/C11H13BrO3/c1-7-3-4-8(10(13)6-12)5-9(7)11(14)15-2/h3-5,10,13H,6H2,1-2H3/t10-/m0/s1
InChIKeyYPKJYTNWKIDOGO-JTQLQIEISA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.21
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

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CID 131324799
methyl 5-(bromomethyl)-2-methylbenzoate
CID 86212244
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methyl 5-ethenyl-2-methylbenzoate
CID 10702422
3-bromo-1-(2-methyl-5-propan-2-ylphenyl)propane-1,2-dione
CID 116822755
(3-methoxycarbonyl-4-methylphenyl)carbamic acid
CID 175178489
methyl 4-[(1R)-1-hydroxy-2-methoxyethyl]-2-methoxybenzoate
CID 135189064
methyl 5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethylbenzoate
CID 117347120
methyl 3-(2-bromoacetyl)-4-methylbenzoate
CID 90021973
methyl 2-hydroxy-5-[hydroxy(propylamino)methyl]benzoate
CID 166872747
2-bromo-1-(6-methoxynaphthalen-2-yl)ethanol
CID 116863268
methyl 5-[4-(hydroxymethyl)phenyl]-2-methylbenzoate
CID 172648616

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1R)-2-bromo-1-hydroxyethyl]-2-methylbenzoate?
The IUPAC name of methyl 5-[(1R)-2-bromo-1-hydroxyethyl]-2-methylbenzoate (CID 58100133) is methyl 5-[(1R)-2-bromo-1-hydroxyethyl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[(1R)-2-bromo-1-hydroxyethyl]-2-methylbenzoate?
The canonical SMILES for methyl 5-[(1R)-2-bromo-1-hydroxyethyl]-2-methylbenzoate is COC(=O)c1cc([C@@H](O)CBr)ccc1C.
What is the InChIKey of methyl 5-[(1R)-2-bromo-1-hydroxyethyl]-2-methylbenzoate?
The InChIKey is YPKJYTNWKIDOGO-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13BrO3/c1-7-3-4-8(10(13)6-12)5-9(7)11(14)15-2/h3-5,10,13H,6H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl 5-[(1R)-2-bromo-1-hydroxyethyl]-2-methylbenzoate?
methyl 5-[(1R)-2-bromo-1-hydroxyethyl]-2-methylbenzoate has a molecular weight of 273.13 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1R)-2-bromo-1-hydroxyethyl]-2-methylbenzoate is sourced from PubChem (CID 58100133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).