ethyl (2S)-2-fluoro-3-hydroxy-3-methylbutanoate

C7H13FO3 — CID 124511842

IUPACethyl (2S)-2-fluoro-3-hydroxy-3-methylbutanoate
SMILESCCOC(=O)[C@@H](F)C(C)(C)O
InChIInChI=1S/C7H13FO3/c1-4-11-6(9)5(8)7(2,3)10/h5,10H,4H2,1-3H3/t5-/m1/s1
InChIKeyFNBWJTCTOSIJQP-RXMQYKEDSA-N
MW164.18 g/mol
LogP0.66
Rot. Bonds3

About ethyl (2S)-2-fluoro-3-hydroxy-3-methylbutanoate

ethyl (2S)-2-fluoro-3-hydroxy-3-methylbutanoate (PubChem CID 124511842) has the molecular formula C7H13FO3 and a molecular weight of 164.18 g/mol. Its IUPAC name is ethyl (2S)-2-fluoro-3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-fluoro-3-hydroxy-3-methylbutanoate
PubChem CID124511842
Molecular FormulaC7H13FO3
Molecular Weight164.18 g/mol
Exact Mass164.08
IUPAC Nameethyl (2S)-2-fluoro-3-hydroxy-3-methylbutanoate
SMILESCCOC(=O)[C@@H](F)C(C)(C)O
InChIInChI=1S/C7H13FO3/c1-4-11-6(9)5(8)7(2,3)10/h5,10H,4H2,1-3H3/t5-/m1/s1
InChIKeyFNBWJTCTOSIJQP-RXMQYKEDSA-N
XLogP0.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-fluoro-3-hydroxy-3-methylpentanoate
CID 13334105
ethyl 2-fluoro-3-hydroxy-3-methylhexanoate
CID 79366281
ethyl 2-fluoro-3-hydroxy-3-methyl-5-oxohexanoate
CID 102276690
ethyl 2-fluoro-4-methoxy-3,3-dimethylbutanoate
CID 170098763
diethyl 2,3-difluorobutanedioate
CID 12868425
ethyl 2-fluoro-3-(4-fluorophenyl)-3-hydroxybutanoate
CID 79366999
diethyl 2-(1,1-difluoro-2-methylpropan-2-yl)propanedioate
CID 129050677
ethyl (2S)-2,3-difluoropropanoate
CID 129363096
ethyl 2-fluoro-3-(3-fluorophenyl)-3-hydroxybutanoate
CID 79367020
ethyl 3-(2-bromophenyl)-2-fluoro-3-hydroxybutanoate
CID 79366646
ethyl 2-fluoro-3-hydroxy-3-(4-hydroxyphenyl)pentanoate
CID 79366102
ethyl (2R)-2-amino-3,3-difluoropropanoate;hydrochloride
CID 91928398

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-fluoro-3-hydroxy-3-methylbutanoate?
The IUPAC name of ethyl (2S)-2-fluoro-3-hydroxy-3-methylbutanoate (CID 124511842) is ethyl (2S)-2-fluoro-3-hydroxy-3-methylbutanoate.
What is the SMILES notation for ethyl (2S)-2-fluoro-3-hydroxy-3-methylbutanoate?
The canonical SMILES for ethyl (2S)-2-fluoro-3-hydroxy-3-methylbutanoate is CCOC(=O)[C@@H](F)C(C)(C)O.
What is the InChIKey of ethyl (2S)-2-fluoro-3-hydroxy-3-methylbutanoate?
The InChIKey is FNBWJTCTOSIJQP-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H13FO3/c1-4-11-6(9)5(8)7(2,3)10/h5,10H,4H2,1-3H3/t5-/m1/s1.
What are the key properties of ethyl (2S)-2-fluoro-3-hydroxy-3-methylbutanoate?
ethyl (2S)-2-fluoro-3-hydroxy-3-methylbutanoate has a molecular weight of 164.18 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-fluoro-3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 124511842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).