methyl (2S)-3,3-difluoro-2-hydroxypropanoate

C4H6F2O3 — CID 178200832

IUPACmethyl (2S)-3,3-difluoro-2-hydroxypropanoate
SMILESCOC(=O)[C@H](O)C(F)F
InChIInChI=1S/C4H6F2O3/c1-9-4(8)2(7)3(5)6/h2-3,7H,1H3/t2-/m1/s1
InChIKeyMQFYYUKBZWPEDS-UWTATZPHSA-N
MW140.08 g/mol
LogP-0.21
Rot. Bonds2

About methyl (2S)-3,3-difluoro-2-hydroxypropanoate

methyl (2S)-3,3-difluoro-2-hydroxypropanoate (PubChem CID 178200832) has the molecular formula C4H6F2O3 and a molecular weight of 140.08 g/mol. Its IUPAC name is methyl (2S)-3,3-difluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-3,3-difluoro-2-hydroxypropanoate
PubChem CID178200832
Molecular FormulaC4H6F2O3
Molecular Weight140.08 g/mol
Exact Mass140.03
IUPAC Namemethyl (2S)-3,3-difluoro-2-hydroxypropanoate
SMILESCOC(=O)[C@H](O)C(F)F
InChIInChI=1S/C4H6F2O3/c1-9-4(8)2(7)3(5)6/h2-3,7H,1H3/t2-/m1/s1
InChIKeyMQFYYUKBZWPEDS-UWTATZPHSA-N
XLogP-0.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.08
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R,3R)-3-amino-2,3-dihydroxypropanoate
CID 135210741
dimethyl (2S)-2-amino-3-hydroxybutanedioate
CID 11030367
methyl (2R,3S)-3-amino-5,5-difluoro-2-hydroxypentanoate;hydrochloride
CID 87591230
dimethyl (2R,3R)-2-bromo-3-hydroxybutanedioate
CID 45116933
methyl 3-amino-2-hydroxybutanoate;hydrochloride
CID 135262653
methyl (2S,3R)-2-hydroxy-3-methylpentanoate
CID 13262415
methyl (2R)-2-fluoropropanoate;methyl (2S)-2-hydroxypropanoate
CID 159507124
copper(1+);2,3-dihydroxy-4-methoxy-4-oxobutanoate
CID 175450123
(2S,3R)-2-amino-3-hydroxy-4-methoxy-4-oxobutanoic acid
CID 11008248
methyl (2R,3R)-2-hydroxy-3-methylpentanoate
CID 13262413
methyl (2S,3R)-4-tert-butylsulfanyl-2,3-dihydroxy-4-oxobutanoate
CID 10704961
methyl 2,3-dihydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate
CID 72796767

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3-difluoro-2-hydroxypropanoate?
The IUPAC name of methyl (2S)-3,3-difluoro-2-hydroxypropanoate (CID 178200832) is methyl (2S)-3,3-difluoro-2-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-3,3-difluoro-2-hydroxypropanoate?
The canonical SMILES for methyl (2S)-3,3-difluoro-2-hydroxypropanoate is COC(=O)[C@H](O)C(F)F.
What is the InChIKey of methyl (2S)-3,3-difluoro-2-hydroxypropanoate?
The InChIKey is MQFYYUKBZWPEDS-UWTATZPHSA-N. The full InChI is InChI=1S/C4H6F2O3/c1-9-4(8)2(7)3(5)6/h2-3,7H,1H3/t2-/m1/s1.
What are the key properties of methyl (2S)-3,3-difluoro-2-hydroxypropanoate?
methyl (2S)-3,3-difluoro-2-hydroxypropanoate has a molecular weight of 140.08 g/mol, XLogP of -0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3-difluoro-2-hydroxypropanoate is sourced from PubChem (CID 178200832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).