methyl 2-benzyl-3-bromo-2-hydroxypropanoate

C11H13BrO3 — CID 77389738

IUPACmethyl 2-benzyl-3-bromo-2-hydroxypropanoate
SMILESCOC(=O)C(O)(CBr)Cc1ccccc1
InChIInChI=1S/C11H13BrO3/c1-15-10(13)11(14,8-12)7-9-5-3-2-4-6-9/h2-6,14H,7-8H2,1H3
InChIKeyCIWPSAVIJQKONL-UHFFFAOYSA-N
MW273.13 g/mol
LogP1.53
Rot. Bonds4

About methyl 2-benzyl-3-bromo-2-hydroxypropanoate

methyl 2-benzyl-3-bromo-2-hydroxypropanoate (PubChem CID 77389738) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is methyl 2-benzyl-3-bromo-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-3-bromo-2-hydroxypropanoate
PubChem CID77389738
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Namemethyl 2-benzyl-3-bromo-2-hydroxypropanoate
SMILESCOC(=O)C(O)(CBr)Cc1ccccc1
InChIInChI=1S/C11H13BrO3/c1-15-10(13)11(14,8-12)7-9-5-3-2-4-6-9/h2-6,14H,7-8H2,1H3
InChIKeyCIWPSAVIJQKONL-UHFFFAOYSA-N
XLogP1.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 51.53
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

dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
methyl (2S)-2-benzyl-2-hydroxy-3-oxobutanoate
CID 101479672
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
methyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate
CID 99866628
methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate
CID 134588871
methyl (2R)-2-methoxy-2-methyl-3-phenylpropanoate
CID 57421207
methyl 2-cyano-2-methyl-3-phenylpropanoate
CID 11790291
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
methyl 2-benzyl-4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoate
CID 68941848
azane;carbamic acid;methyl 2,2-dimethyl-3-phenylpropanoate
CID 174615049
methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate
CID 10933012

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-3-bromo-2-hydroxypropanoate?
The IUPAC name of methyl 2-benzyl-3-bromo-2-hydroxypropanoate (CID 77389738) is methyl 2-benzyl-3-bromo-2-hydroxypropanoate.
What is the SMILES notation for methyl 2-benzyl-3-bromo-2-hydroxypropanoate?
The canonical SMILES for methyl 2-benzyl-3-bromo-2-hydroxypropanoate is COC(=O)C(O)(CBr)Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-3-bromo-2-hydroxypropanoate?
The InChIKey is CIWPSAVIJQKONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-15-10(13)11(14,8-12)7-9-5-3-2-4-6-9/h2-6,14H,7-8H2,1H3.
What are the key properties of methyl 2-benzyl-3-bromo-2-hydroxypropanoate?
methyl 2-benzyl-3-bromo-2-hydroxypropanoate has a molecular weight of 273.13 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-3-bromo-2-hydroxypropanoate is sourced from PubChem (CID 77389738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).