methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpentanoate

C13H14FNO3 — CID 134873018

IUPACmethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpentanoate
SMILESCCC(F)(c1ccccc1)C(O)(C#N)C(=O)OC
InChIInChI=1S/C13H14FNO3/c1-3-12(14,10-7-5-4-6-8-10)13(17,9-15)11(16)18-2/h4-8,17H,3H2,1-2H3
InChIKeyNIZFOQTYYCNDJY-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.69
Rot. Bonds4

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

methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpentanoate (PubChem CID 134873018) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpentanoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpentanoate
PubChem CID134873018
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Namemethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpentanoate
SMILESCCC(F)(c1ccccc1)C(O)(C#N)C(=O)OC
InChIInChI=1S/C13H14FNO3/c1-3-12(14,10-7-5-4-6-8-10)13(17,9-15)11(16)18-2/h4-8,17H,3H2,1-2H3
InChIKeyNIZFOQTYYCNDJY-UHFFFAOYSA-N
XLogP1.69
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.69
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

methyl (2S)-2-cyano-2-phenylbutanoate
CID 12851218
methyl 3-cyano-2-hydroxy-2-phenylpropanoate
CID 131858436
methyl 2-cyano-3-methyl-2-phenylbutanoate
CID 141339587
methyl 2-cyano-3-fluoro-2-hydroxy-3-methylbutanoate
CID 86097349
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate
CID 3841925
methyl 2-methyl-2-phenylbutanoate
CID 562613
methyl (2R,3R)-3-fluoro-2-hydroxy-2-methyl-3-phenylbutanoate
CID 23234237
methyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate
CID 99866628
methyl 2-benzoyl-2-fluorobutanoate
CID 169171309
[(1S)-1-cyano-1-phenylpropyl] acetate
CID 102321496
(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
CID 58895597

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpentanoate?
The IUPAC name of methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpentanoate (CID 134873018) is methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpentanoate.
What is the SMILES notation for methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpentanoate?
The canonical SMILES for methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpentanoate is CCC(F)(c1ccccc1)C(O)(C#N)C(=O)OC.
What is the InChIKey of methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpentanoate?
The InChIKey is NIZFOQTYYCNDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-3-12(14,10-7-5-4-6-8-10)13(17,9-15)11(16)18-2/h4-8,17H,3H2,1-2H3.
What are the key properties of methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpentanoate?
methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpentanoate has a molecular weight of 251.26 g/mol, XLogP of 1.69, 4 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-phenylpentanoate is sourced from PubChem (CID 134873018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).