propan-2-yl (2S)-2-bromo-2-phenylacetate

C11H13BrO2 — CID 124636083

IUPACpropan-2-yl (2S)-2-bromo-2-phenylacetate
SMILESCC(C)OC(=O)[C@@H](Br)c1ccccc1
InChIInChI=1S/C11H13BrO2/c1-8(2)14-11(13)10(12)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t10-/m0/s1
InChIKeyVGTJZEKCWGVZTG-JTQLQIEISA-N
MW257.13 g/mol
LogP3.07
Rot. Bonds3

About propan-2-yl (2S)-2-bromo-2-phenylacetate

propan-2-yl (2S)-2-bromo-2-phenylacetate (PubChem CID 124636083) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is propan-2-yl (2S)-2-bromo-2-phenylacetate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-bromo-2-phenylacetate
PubChem CID124636083
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Namepropan-2-yl (2S)-2-bromo-2-phenylacetate
SMILESCC(C)OC(=O)[C@@H](Br)c1ccccc1
InChIInChI=1S/C11H13BrO2/c1-8(2)14-11(13)10(12)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t10-/m0/s1
InChIKeyVGTJZEKCWGVZTG-JTQLQIEISA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-2-phenylethaneperoxoic acid
CID 121326341
benzhydryl (2S)-2-bromopropanoate
CID 124603852
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
2-oxopropyl 2-bromo-2-phenylacetate
CID 102432807
propan-2-yl 4-hydroxy-2-phenylbutanoate
CID 145423942
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
ethane;propan-2-yl 2-phenylpentanoate
CID 145424000
methyl 2-[bromo(phenyl)methyl]prop-2-enoate
CID 15812396
octyl (2R)-2-bromo-2-phenylacetate
CID 101234895
dipropan-2-yl 2-(2-nitro-1-phenylpropyl)propanedioate
CID 102374568
2-(2-bromo-2-phenylacetyl)oxyethyl-dimethylazanium chloride
CID 110193125
2-bromo-2-phenyl-N,N-di(propan-2-yl)acetamide
CID 22398871

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-bromo-2-phenylacetate?
The IUPAC name of propan-2-yl (2S)-2-bromo-2-phenylacetate (CID 124636083) is propan-2-yl (2S)-2-bromo-2-phenylacetate.
What is the SMILES notation for propan-2-yl (2S)-2-bromo-2-phenylacetate?
The canonical SMILES for propan-2-yl (2S)-2-bromo-2-phenylacetate is CC(C)OC(=O)[C@@H](Br)c1ccccc1.
What is the InChIKey of propan-2-yl (2S)-2-bromo-2-phenylacetate?
The InChIKey is VGTJZEKCWGVZTG-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13BrO2/c1-8(2)14-11(13)10(12)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t10-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-bromo-2-phenylacetate?
propan-2-yl (2S)-2-bromo-2-phenylacetate has a molecular weight of 257.13 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-bromo-2-phenylacetate is sourced from PubChem (CID 124636083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).