ethyl (2R,3S)-3-hydroxy-2-methylbutanoate

C7H14O3 — CID 642623

IUPACethyl (2R,3S)-3-hydroxy-2-methylbutanoate
SMILESCCOC(=O)[C@H](C)[C@H](C)O
InChIInChI=1S/C7H14O3/c1-4-10-7(9)5(2)6(3)8/h5-6,8H,4H2,1-3H3/t5-,6+/m1/s1
InChIKeyBZFWGBFTIQSEBN-RITPCOANSA-N
MW146.19 g/mol
LogP0.57
Rot. Bonds3

About ethyl (2R,3S)-3-hydroxy-2-methylbutanoate

ethyl (2R,3S)-3-hydroxy-2-methylbutanoate (PubChem CID 642623) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is ethyl (2R,3S)-3-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-hydroxy-2-methylbutanoate
PubChem CID642623
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Nameethyl (2R,3S)-3-hydroxy-2-methylbutanoate
SMILESCCOC(=O)[C@H](C)[C@H](C)O
InChIInChI=1S/C7H14O3/c1-4-10-7(9)5(2)6(3)8/h5-6,8H,4H2,1-3H3/t5-,6+/m1/s1
InChIKeyBZFWGBFTIQSEBN-RITPCOANSA-N
XLogP0.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

propyl (2S,3R)-3-hydroxy-2-methylbutanoate
CID 57018774
propyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 57168627
diethyl (2S,3S)-2-hydroxy-3-methylbutanedioate
CID 2192559
diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate
CID 2192560
butyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 14360080
ethyl 3-hydroxy-2,4-dimethylpentanoate
CID 13235184
ethyl (2S,3S)-3-hydroxy-2-methylpentanoate
CID 11051949
ethyl (2R,3S)-3-hydroxy-2-methyl-4-oxopentanoate
CID 58991559
ethyl (2R,3S)-3-hydroxy-2,4-dimethylpentanoate
CID 10965025
ethyl 2,3-dimethylpentanoate
CID 55255239
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
diethyl 2-ethyl-3-methylbutanedioate
CID 19419903

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-hydroxy-2-methylbutanoate?
The IUPAC name of ethyl (2R,3S)-3-hydroxy-2-methylbutanoate (CID 642623) is ethyl (2R,3S)-3-hydroxy-2-methylbutanoate.
What is the SMILES notation for ethyl (2R,3S)-3-hydroxy-2-methylbutanoate?
The canonical SMILES for ethyl (2R,3S)-3-hydroxy-2-methylbutanoate is CCOC(=O)[C@H](C)[C@H](C)O.
What is the InChIKey of ethyl (2R,3S)-3-hydroxy-2-methylbutanoate?
The InChIKey is BZFWGBFTIQSEBN-RITPCOANSA-N. The full InChI is InChI=1S/C7H14O3/c1-4-10-7(9)5(2)6(3)8/h5-6,8H,4H2,1-3H3/t5-,6+/m1/s1.
What are the key properties of ethyl (2R,3S)-3-hydroxy-2-methylbutanoate?
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate has a molecular weight of 146.19 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-hydroxy-2-methylbutanoate is sourced from PubChem (CID 642623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).