ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-4,4-dimethylpentanoate

C9H16BrFO3 — CID 101158385

IUPACethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-4,4-dimethylpentanoate
SMILESCCOC(=O)[C@@](F)(Br)[C@H](O)C(C)(C)C
InChIInChI=1S/C9H16BrFO3/c1-5-14-7(13)9(10,11)6(12)8(2,3)4/h6,12H,5H2,1-4H3/t6-,9-/m1/s1
InChIKeyVWMUFXVEZUQKEK-HZGVNTEJSA-N
MW271.13 g/mol
LogP2.02
Rot. Bonds3

About ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-4,4-dimethylpentanoate

ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-4,4-dimethylpentanoate (PubChem CID 101158385) has the molecular formula C9H16BrFO3 and a molecular weight of 271.13 g/mol. Its IUPAC name is ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-4,4-dimethylpentanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-4,4-dimethylpentanoate
PubChem CID101158385
Molecular FormulaC9H16BrFO3
Molecular Weight271.13 g/mol
Exact Mass270.03
IUPAC Nameethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-4,4-dimethylpentanoate
SMILESCCOC(=O)[C@@](F)(Br)[C@H](O)C(C)(C)C
InChIInChI=1S/C9H16BrFO3/c1-5-14-7(13)9(10,11)6(12)8(2,3)4/h6,12H,5H2,1-4H3/t6-,9-/m1/s1
InChIKeyVWMUFXVEZUQKEK-HZGVNTEJSA-N
XLogP2.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.13
LogP ≤ 52.02
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

ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 101158378
ethyl 2,3-dibromo-3-hydroxy-2-methylpropanoate
CID 175032866
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate
CID 14936847
ethyl (2S,3R)-2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate
CID 11120034
ethyl 2-fluoro-2-methylpentanoate
CID 157367290
ethyl 4-amino-2,2-difluoro-3-hydroxy-5-methylhexanoate
CID 14503329
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
diethyl 2-[bromo(difluoro)methyl]-2-propan-2-ylpropanedioate
CID 23236210
ethyl (3R)-3-hydroxy-2,2,4-trimethylpentanoate
CID 3246222
triethyl 1,2-dibromoethane-1,1,2-tricarboxylate
CID 121223681
ethyl (2S,3S)-2-cyano-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
CID 101049295

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-4,4-dimethylpentanoate?
The IUPAC name of ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-4,4-dimethylpentanoate (CID 101158385) is ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-4,4-dimethylpentanoate.
What is the SMILES notation for ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-4,4-dimethylpentanoate?
The canonical SMILES for ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-4,4-dimethylpentanoate is CCOC(=O)[C@@](F)(Br)[C@H](O)C(C)(C)C.
What is the InChIKey of ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-4,4-dimethylpentanoate?
The InChIKey is VWMUFXVEZUQKEK-HZGVNTEJSA-N. The full InChI is InChI=1S/C9H16BrFO3/c1-5-14-7(13)9(10,11)6(12)8(2,3)4/h6,12H,5H2,1-4H3/t6-,9-/m1/s1.
What are the key properties of ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-4,4-dimethylpentanoate?
ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-4,4-dimethylpentanoate has a molecular weight of 271.13 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-4,4-dimethylpentanoate is sourced from PubChem (CID 101158385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).