ethyl (2S)-3-bromo-2-methylpropanoate

C6H11BrO2 — CID 12730420

IUPACethyl (2S)-3-bromo-2-methylpropanoate
SMILESCCOC(=O)[C@H](C)CBr
InChIInChI=1S/C6H11BrO2/c1-3-9-6(8)5(2)4-7/h5H,3-4H2,1-2H3/t5-/m1/s1
InChIKeyVTORDCJYLAYUQF-RXMQYKEDSA-N
MW195.06 g/mol
LogP1.58
Rot. Bonds3

About ethyl (2S)-3-bromo-2-methylpropanoate

ethyl (2S)-3-bromo-2-methylpropanoate (PubChem CID 12730420) has the molecular formula C6H11BrO2 and a molecular weight of 195.06 g/mol. Its IUPAC name is ethyl (2S)-3-bromo-2-methylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-bromo-2-methylpropanoate
PubChem CID12730420
Molecular FormulaC6H11BrO2
Molecular Weight195.06 g/mol
Exact Mass193.99
IUPAC Nameethyl (2S)-3-bromo-2-methylpropanoate
SMILESCCOC(=O)[C@H](C)CBr
InChIInChI=1S/C6H11BrO2/c1-3-9-6(8)5(2)4-7/h5H,3-4H2,1-2H3/t5-/m1/s1
InChIKeyVTORDCJYLAYUQF-RXMQYKEDSA-N
XLogP1.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.06
LogP ≤ 51.58
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

ethane;ethyl 2-methylbutanoate
CID 144747106
ethane;4-ethoxy-3-methyl-4-oxobutanoic acid
CID 122506118
zinc methyl (2R)-3-bromo-2-methylpropanoate
CID 175736425
methyl (2S)-3-bromo-2-methylpropanoate;zinc
CID 158954995
CID 89060665
CID 89060665
propan-2-yl 3-bromo-2-methylpropanoate
CID 12966121
ethyl (2R)-2-bromopropanoate
CID 7003709
ethyl (2R,4S)-4-hydroxy-2-methylpentanoate
CID 163005989
ethyl 2-methylhexanoate
CID 12714009
ethyl (2R,4R)-2,4-dimethylhexanoate
CID 143853541
ethyl 2-hydroxypropanoate;ethyl 2-methylbutanoate
CID 175450958
ethyl 3-(ethoxyamino)-2-methylpropanoate
CID 64974924

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-bromo-2-methylpropanoate?
The IUPAC name of ethyl (2S)-3-bromo-2-methylpropanoate (CID 12730420) is ethyl (2S)-3-bromo-2-methylpropanoate.
What is the SMILES notation for ethyl (2S)-3-bromo-2-methylpropanoate?
The canonical SMILES for ethyl (2S)-3-bromo-2-methylpropanoate is CCOC(=O)[C@H](C)CBr.
What is the InChIKey of ethyl (2S)-3-bromo-2-methylpropanoate?
The InChIKey is VTORDCJYLAYUQF-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H11BrO2/c1-3-9-6(8)5(2)4-7/h5H,3-4H2,1-2H3/t5-/m1/s1.
What are the key properties of ethyl (2S)-3-bromo-2-methylpropanoate?
ethyl (2S)-3-bromo-2-methylpropanoate has a molecular weight of 195.06 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-bromo-2-methylpropanoate is sourced from PubChem (CID 12730420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).