propyl (2S)-2-bromo-2-(2-methylphenyl)acetate

C12H15BrO2 — CID 101158902

IUPACpropyl (2S)-2-bromo-2-(2-methylphenyl)acetate
SMILESCCCOC(=O)[C@@H](Br)c1ccccc1C
InChIInChI=1S/C12H15BrO2/c1-3-8-15-12(14)11(13)10-7-5-4-6-9(10)2/h4-7,11H,3,8H2,1-2H3/t11-/m0/s1
InChIKeyYKFCUWYINGOXKI-NSHDSACASA-N
MW271.15 g/mol
LogP3.38
Rot. Bonds4

About propyl (2S)-2-bromo-2-(2-methylphenyl)acetate

propyl (2S)-2-bromo-2-(2-methylphenyl)acetate (PubChem CID 101158902) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is propyl (2S)-2-bromo-2-(2-methylphenyl)acetate.

Molecular Properties

Compound Namepropyl (2S)-2-bromo-2-(2-methylphenyl)acetate
PubChem CID101158902
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Namepropyl (2S)-2-bromo-2-(2-methylphenyl)acetate
SMILESCCCOC(=O)[C@@H](Br)c1ccccc1C
InChIInChI=1S/C12H15BrO2/c1-3-8-15-12(14)11(13)10-7-5-4-6-9(10)2/h4-7,11H,3,8H2,1-2H3/t11-/m0/s1
InChIKeyYKFCUWYINGOXKI-NSHDSACASA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.38
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

benzyl (2S)-2-bromo-2-(2-methylphenyl)acetate
CID 101158906
benzyl 2-bromo-2-(2-methylphenyl)acetate
CID 23250619
2-bromo-2-(2-methylphenyl)acetamide
CID 19981756
butyl 2-fluoro-2-(2-methylphenyl)acetate
CID 168864548
2-bromo-2-(2-methylphenyl)acetyl chloride
CID 130740286
3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid
CID 103974778
propyl 2-methylbenzoate
CID 23432654
ethyl 2-(2-methylphenyl)-3-oxopropanoate
CID 13330266
ethyl 2-(2-methylphenyl)-2-methylsulfanylacetate
CID 12946319
dimethyl 2-(2-methylphenyl)propanedioate
CID 11276084
propyl 2-(2-acetyloxyphenyl)-2-(propanoylamino)acetate
CID 10149618
amino (2S)-2-(2-methylphenyl)butanoate
CID 46912072

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-bromo-2-(2-methylphenyl)acetate?
The IUPAC name of propyl (2S)-2-bromo-2-(2-methylphenyl)acetate (CID 101158902) is propyl (2S)-2-bromo-2-(2-methylphenyl)acetate.
What is the SMILES notation for propyl (2S)-2-bromo-2-(2-methylphenyl)acetate?
The canonical SMILES for propyl (2S)-2-bromo-2-(2-methylphenyl)acetate is CCCOC(=O)[C@@H](Br)c1ccccc1C.
What is the InChIKey of propyl (2S)-2-bromo-2-(2-methylphenyl)acetate?
The InChIKey is YKFCUWYINGOXKI-NSHDSACASA-N. The full InChI is InChI=1S/C12H15BrO2/c1-3-8-15-12(14)11(13)10-7-5-4-6-9(10)2/h4-7,11H,3,8H2,1-2H3/t11-/m0/s1.
What are the key properties of propyl (2S)-2-bromo-2-(2-methylphenyl)acetate?
propyl (2S)-2-bromo-2-(2-methylphenyl)acetate has a molecular weight of 271.15 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-bromo-2-(2-methylphenyl)acetate is sourced from PubChem (CID 101158902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).