methyl 3-(3-cyano-4-fluorophenyl)-2,3-dihydroxypropanoate

C11H10FNO4 — CID 171864069

IUPACmethyl 3-(3-cyano-4-fluorophenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C11H10FNO4/c1-17-11(16)10(15)9(14)6-2-3-8(12)7(4-6)5-13/h2-4,9-10,14-15H,1H3
InChIKeyFJSIUUAQSXSEON-UHFFFAOYSA-N
MW239.20 g/mol
LogP0.26
Rot. Bonds3

About methyl 3-(3-cyano-4-fluorophenyl)-2,3-dihydroxypropanoate

methyl 3-(3-cyano-4-fluorophenyl)-2,3-dihydroxypropanoate (PubChem CID 171864069) has the molecular formula C11H10FNO4 and a molecular weight of 239.20 g/mol. Its IUPAC name is methyl 3-(3-cyano-4-fluorophenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(3-cyano-4-fluorophenyl)-2,3-dihydroxypropanoate
PubChem CID171864069
Molecular FormulaC11H10FNO4
Molecular Weight239.20 g/mol
Exact Mass239.06
IUPAC Namemethyl 3-(3-cyano-4-fluorophenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C11H10FNO4/c1-17-11(16)10(15)9(14)6-2-3-8(12)7(4-6)5-13/h2-4,9-10,14-15H,1H3
InChIKeyFJSIUUAQSXSEON-UHFFFAOYSA-N
XLogP0.26
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4-chloro-3-cyanophenyl)-2,3-dihydroxypropanoate
CID 171864068
methyl (2R)-2-amino-2-(3-cyano-4-fluorophenyl)acetate
CID 131484786
methyl 3-(3,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863651
5-(2-amino-1-hydroxy-3-methylbutyl)-2-fluorobenzonitrile
CID 107936451
5-(1-amino-2-oxopropyl)-2-fluorobenzonitrile
CID 55296121
methyl 3-(4-fluorophenyl)-2,3-dihydroxypropanoate
CID 15056442
3-(4-cyano-3-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823998
methyl 2-bromo-3-(3-cyano-4-fluorophenyl)propanoate
CID 62393757
ethyl 4-(3-cyano-4-fluorophenyl)-4-hydroxybutanoate
CID 107936566
5-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzonitrile
CID 171859989
2-(3-cyano-4-fluorophenyl)-2-(ethylamino)acetamide
CID 107936380
methyl 3-(4-bromo-3,5-difluorophenyl)-2,3-dihydroxypropanoate
CID 171865169

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-cyano-4-fluorophenyl)-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-(3-cyano-4-fluorophenyl)-2,3-dihydroxypropanoate (CID 171864069) is methyl 3-(3-cyano-4-fluorophenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-(3-cyano-4-fluorophenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-(3-cyano-4-fluorophenyl)-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1ccc(F)c(C#N)c1.
What is the InChIKey of methyl 3-(3-cyano-4-fluorophenyl)-2,3-dihydroxypropanoate?
The InChIKey is FJSIUUAQSXSEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO4/c1-17-11(16)10(15)9(14)6-2-3-8(12)7(4-6)5-13/h2-4,9-10,14-15H,1H3.
What are the key properties of methyl 3-(3-cyano-4-fluorophenyl)-2,3-dihydroxypropanoate?
methyl 3-(3-cyano-4-fluorophenyl)-2,3-dihydroxypropanoate has a molecular weight of 239.20 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-cyano-4-fluorophenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171864069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).