methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate

C11H10FNO3 — CID 15648556

IUPACmethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate
SMILESCOC(=O)C(O)(C#N)C(F)c1ccccc1
InChIInChI=1S/C11H10FNO3/c1-16-10(14)11(15,7-13)9(12)8-5-3-2-4-6-8/h2-6,9,15H,1H3
InChIKeyLYWDLXBRXZGDCO-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.12
Rot. Bonds3

About methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate

methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate (PubChem CID 15648556) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate
PubChem CID15648556
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Namemethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate
SMILESCOC(=O)C(O)(C#N)C(F)c1ccccc1
InChIInChI=1S/C11H10FNO3/c1-16-10(14)11(15,7-13)9(12)8-5-3-2-4-6-8/h2-6,9,15H,1H3
InChIKeyLYWDLXBRXZGDCO-UHFFFAOYSA-N
XLogP1.12
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate
CID 11139141
methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate
CID 13435156
methyl 2-cyano-3-methyl-2-phenylbutanoate
CID 141339587
methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpentanoate
CID 134873018
(2R,3R)-2,3-difluoro-2-methyl-3-phenylpropanamide
CID 155931604
methyl 3-cyano-2-hydroxy-2-phenylpropanoate
CID 131858436
methyl 4-bromo-2,2-difluoro-5-oxo-3-phenylhexanoate
CID 139760183
methyl 2-cyano-2-methyl-3-phenylpropanoate
CID 11790291
methyl (2S)-2-cyano-2-phenylbutanoate
CID 12851218
1-O-ethyl 4-O-methyl 2-cyano-2-methyl-3-phenylbutanedioate
CID 102442872
methyl 3-(4-cyanophenyl)-2,3-dihydroxy-2-phenylpropanoate
CID 141252703
dimethyl 2-phenylpropanedioate;ethane
CID 91499304

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate?
The IUPAC name of methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate (CID 15648556) is methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate?
The canonical SMILES for methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate is COC(=O)C(O)(C#N)C(F)c1ccccc1.
What is the InChIKey of methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate?
The InChIKey is LYWDLXBRXZGDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3/c1-16-10(14)11(15,7-13)9(12)8-5-3-2-4-6-8/h2-6,9,15H,1H3.
What are the key properties of methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate?
methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate has a molecular weight of 223.20 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 15648556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).