phenyl 2-bromo-3-methylbutanoate

C11H13BrO2 — CID 11832060

IUPACphenyl 2-bromo-3-methylbutanoate
SMILESCC(C)C(Br)C(=O)Oc1ccccc1
InChIInChI=1S/C11H13BrO2/c1-8(2)10(12)11(13)14-9-6-4-3-5-7-9/h3-8,10H,1-2H3
InChIKeySDSHMHNUDRGJLX-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.01
Rot. Bonds3

About phenyl 2-bromo-3-methylbutanoate

phenyl 2-bromo-3-methylbutanoate (PubChem CID 11832060) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is phenyl 2-bromo-3-methylbutanoate.

Molecular Properties

Compound Namephenyl 2-bromo-3-methylbutanoate
PubChem CID11832060
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Namephenyl 2-bromo-3-methylbutanoate
SMILESCC(C)C(Br)C(=O)Oc1ccccc1
InChIInChI=1S/C11H13BrO2/c1-8(2)10(12)11(13)14-9-6-4-3-5-7-9/h3-8,10H,1-2H3
InChIKeySDSHMHNUDRGJLX-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methoxyphenyl)phenyl] 2-bromo-3-methylbutanoate
CID 54049313
phenyl 2-hydroxy-3-methylbutanoate
CID 21199267
phenyl 2-bromo-2-chloroacetate
CID 174609883
phenyl 3-bromo-2-methylpentanoate
CID 151877652
phenyl (2S)-2-methoxypropanoate
CID 12621314
phenyl 3-amino-2-hydroxybutanoate
CID 174562761
phenyl 2-(hydroxyamino)propanoate
CID 88707618
phenyl 2-fluoro-3,3-dimethylbutanoate
CID 139826816
(2R,3S)-2,3-bis(phenoxycarbonyl)butanedioic acid
CID 1268149
phenyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 18972767
phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10978067
diphenyl 2-methylbutanedioate
CID 19419895

Frequently Asked Questions

What is the IUPAC name of phenyl 2-bromo-3-methylbutanoate?
The IUPAC name of phenyl 2-bromo-3-methylbutanoate (CID 11832060) is phenyl 2-bromo-3-methylbutanoate.
What is the SMILES notation for phenyl 2-bromo-3-methylbutanoate?
The canonical SMILES for phenyl 2-bromo-3-methylbutanoate is CC(C)C(Br)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-bromo-3-methylbutanoate?
The InChIKey is SDSHMHNUDRGJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-8(2)10(12)11(13)14-9-6-4-3-5-7-9/h3-8,10H,1-2H3.
What are the key properties of phenyl 2-bromo-3-methylbutanoate?
phenyl 2-bromo-3-methylbutanoate has a molecular weight of 257.13 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-bromo-3-methylbutanoate is sourced from PubChem (CID 11832060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).