ethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoate

C13H14FNO4 — CID 171866510

IUPACethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1ccc(F)c(CC#N)c1
InChIInChI=1S/C13H14FNO4/c1-2-19-13(18)12(17)11(16)9-3-4-10(14)8(7-9)5-6-15/h3-4,7,11-12,16-17H,2,5H2,1H3
InChIKeyQYNMHLYWZDYAMG-UHFFFAOYSA-N
MW267.26 g/mol
LogP0.85
Rot. Bonds5

About ethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoate

ethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoate (PubChem CID 171866510) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is ethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoate
PubChem CID171866510
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Nameethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1ccc(F)c(CC#N)c1
InChIInChI=1S/C13H14FNO4/c1-2-19-13(18)12(17)11(16)9-3-4-10(14)8(7-9)5-6-15/h3-4,7,11-12,16-17H,2,5H2,1H3
InChIKeyQYNMHLYWZDYAMG-UHFFFAOYSA-N
XLogP0.85
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(cyanomethyl)-3-fluorophenyl]-2,3-dihydroxypropanoic acid
CID 170824371
ethyl 3-(3-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanoate
CID 171865985
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
ethyl 3-[4-amino-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate
CID 171866211
ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537
2-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxyphenyl]acetic acid
CID 171866985
ethyl 4-[3-(cyanomethyl)-4-fluorophenyl]but-3-enoate
CID 170796517
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-methylphenyl)propanoate
CID 171865724
ethyl 3-(3,4-difluorophenyl)-2-hydroxybutanoate
CID 66287955
ethyl 3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202
ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
CID 171865608
ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoate?
The IUPAC name of ethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoate (CID 171866510) is ethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoate is CCOC(=O)C(O)C(O)c1ccc(F)c(CC#N)c1.
What is the InChIKey of ethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoate?
The InChIKey is QYNMHLYWZDYAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-2-19-13(18)12(17)11(16)9-3-4-10(14)8(7-9)5-6-15/h3-4,7,11-12,16-17H,2,5H2,1H3.
What are the key properties of ethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoate?
ethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoate has a molecular weight of 267.26 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoate is sourced from PubChem (CID 171866510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).