ethyl (2S,4R)-2-fluoro-4-hydroxypentanoate

C7H13FO3 — CID 102183126

IUPACethyl (2S,4R)-2-fluoro-4-hydroxypentanoate
SMILESCCOC(=O)[C@@H](F)C[C@@H](C)O
InChIInChI=1S/C7H13FO3/c1-3-11-7(10)6(8)4-5(2)9/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKeyXCHHALIEQDPLJV-RITPCOANSA-N
MW164.18 g/mol
LogP0.66
Rot. Bonds4

About ethyl (2S,4R)-2-fluoro-4-hydroxypentanoate

ethyl (2S,4R)-2-fluoro-4-hydroxypentanoate (PubChem CID 102183126) has the molecular formula C7H13FO3 and a molecular weight of 164.18 g/mol. Its IUPAC name is ethyl (2S,4R)-2-fluoro-4-hydroxypentanoate.

Molecular Properties

Compound Nameethyl (2S,4R)-2-fluoro-4-hydroxypentanoate
PubChem CID102183126
Molecular FormulaC7H13FO3
Molecular Weight164.18 g/mol
Exact Mass164.08
IUPAC Nameethyl (2S,4R)-2-fluoro-4-hydroxypentanoate
SMILESCCOC(=O)[C@@H](F)C[C@@H](C)O
InChIInChI=1S/C7H13FO3/c1-3-11-7(10)6(8)4-5(2)9/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKeyXCHHALIEQDPLJV-RITPCOANSA-N
XLogP0.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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 (2R,4S)-2-fluoro-4-hydroxypentanoate
CID 102183129
ethyl 2,4,4-trifluorobutanoate
CID 142778166
ethyl (2R,4S)-4-hydroxy-2-methylpentanoate
CID 163005989
ethyl 2-fluoro-4,4-dimethoxybutanoate
CID 134163160
ethyl (2S)-4,4-diethoxy-2-fluorobutanoate
CID 95970314
ethyl (2S)-2,3-difluoropropanoate
CID 129363096
ethyl (2R)-2-fluoroheptanoate
CID 102068873
ethyl (2R,3S)-2-fluoro-3-hydroxybutanoate
CID 97048138
ethyl (2R,4S,6S)-6-hydroxy-2,4-dimethylheptanoate
CID 11008997
diethyl 2,3-difluorobutanedioate
CID 12868425
diethyl 2-methylpropanedioate;zirconium
CID 174876844
diethyl (2S,3S)-2-hydroxy-3-methylbutanedioate
CID 2192559

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-2-fluoro-4-hydroxypentanoate?
The IUPAC name of ethyl (2S,4R)-2-fluoro-4-hydroxypentanoate (CID 102183126) is ethyl (2S,4R)-2-fluoro-4-hydroxypentanoate.
What is the SMILES notation for ethyl (2S,4R)-2-fluoro-4-hydroxypentanoate?
The canonical SMILES for ethyl (2S,4R)-2-fluoro-4-hydroxypentanoate is CCOC(=O)[C@@H](F)C[C@@H](C)O.
What is the InChIKey of ethyl (2S,4R)-2-fluoro-4-hydroxypentanoate?
The InChIKey is XCHHALIEQDPLJV-RITPCOANSA-N. The full InChI is InChI=1S/C7H13FO3/c1-3-11-7(10)6(8)4-5(2)9/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1.
What are the key properties of ethyl (2S,4R)-2-fluoro-4-hydroxypentanoate?
ethyl (2S,4R)-2-fluoro-4-hydroxypentanoate has a molecular weight of 164.18 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-2-fluoro-4-hydroxypentanoate is sourced from PubChem (CID 102183126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).