methyl (2R,3R)-3-fluoro-2-hydroxy-2-methyl-3-phenylbutanoate

C12H15FO3 — CID 23234237

IUPACmethyl (2R,3R)-3-fluoro-2-hydroxy-2-methyl-3-phenylbutanoate
SMILESCOC(=O)[C@@](C)(O)[C@](C)(F)c1ccccc1
InChIInChI=1S/C12H15FO3/c1-11(13,9-7-5-4-6-8-9)12(2,15)10(14)16-3/h4-8,15H,1-3H3/t11-,12-/m1/s1
InChIKeyDDMFONHPQYPOII-VXGBXAGGSA-N
MW226.25 g/mol
LogP1.80
Rot. Bonds3

About methyl (2R,3R)-3-fluoro-2-hydroxy-2-methyl-3-phenylbutanoate

methyl (2R,3R)-3-fluoro-2-hydroxy-2-methyl-3-phenylbutanoate (PubChem CID 23234237) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is methyl (2R,3R)-3-fluoro-2-hydroxy-2-methyl-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-fluoro-2-hydroxy-2-methyl-3-phenylbutanoate
PubChem CID23234237
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Namemethyl (2R,3R)-3-fluoro-2-hydroxy-2-methyl-3-phenylbutanoate
SMILESCOC(=O)[C@@](C)(O)[C@](C)(F)c1ccccc1
InChIInChI=1S/C12H15FO3/c1-11(13,9-7-5-4-6-8-9)12(2,15)10(14)16-3/h4-8,15H,1-3H3/t11-,12-/m1/s1
InChIKeyDDMFONHPQYPOII-VXGBXAGGSA-N
XLogP1.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate
CID 3841925
methyl 2-hydrazinyl-2-phenylpropanoate
CID 146190262
methyl 2-hydroxy-4,4-dimethyl-3-oxo-2-phenylpentanoate
CID 24976781
methyl 2,2-dibromo-2-phenylacetate
CID 59974916
methyl (2R)-2-amino-2-phenylpropanoate;hydrochloride
CID 141027321
methyl 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-2-methylpropanoate
CID 167942716
methyl 2,2-difluoropropanoate;triphenylsulfanium
CID 161483852
methyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate
CID 99866628
methyl 2-methyl-2-phenylbutanoate
CID 562613
CID 91481469
CID 91481469
methyl (2S)-2-(hydroxymethyl)-2-methyl-3-trityloxypropanoate
CID 124849930

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-fluoro-2-hydroxy-2-methyl-3-phenylbutanoate?
The IUPAC name of methyl (2R,3R)-3-fluoro-2-hydroxy-2-methyl-3-phenylbutanoate (CID 23234237) is methyl (2R,3R)-3-fluoro-2-hydroxy-2-methyl-3-phenylbutanoate.
What is the SMILES notation for methyl (2R,3R)-3-fluoro-2-hydroxy-2-methyl-3-phenylbutanoate?
The canonical SMILES for methyl (2R,3R)-3-fluoro-2-hydroxy-2-methyl-3-phenylbutanoate is COC(=O)[C@@](C)(O)[C@](C)(F)c1ccccc1.
What is the InChIKey of methyl (2R,3R)-3-fluoro-2-hydroxy-2-methyl-3-phenylbutanoate?
The InChIKey is DDMFONHPQYPOII-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H15FO3/c1-11(13,9-7-5-4-6-8-9)12(2,15)10(14)16-3/h4-8,15H,1-3H3/t11-,12-/m1/s1.
What are the key properties of methyl (2R,3R)-3-fluoro-2-hydroxy-2-methyl-3-phenylbutanoate?
methyl (2R,3R)-3-fluoro-2-hydroxy-2-methyl-3-phenylbutanoate has a molecular weight of 226.25 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-fluoro-2-hydroxy-2-methyl-3-phenylbutanoate is sourced from PubChem (CID 23234237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).