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

C11H11NO3 — CID 131858436

IUPACmethyl 3-cyano-2-hydroxy-2-phenylpropanoate
SMILESCOC(=O)C(O)(CC#N)c1ccccc1
InChIInChI=1S/C11H11NO3/c1-15-10(13)11(14,7-8-12)9-5-3-2-4-6-9/h2-6,14H,7H2,1H3
InChIKeyCMCYWOYQCRUXIN-UHFFFAOYSA-N
MW205.21 g/mol
LogP0.96
Rot. Bonds3

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

methyl 3-cyano-2-hydroxy-2-phenylpropanoate (PubChem CID 131858436) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is methyl 3-cyano-2-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-cyano-2-hydroxy-2-phenylpropanoate
PubChem CID131858436
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Namemethyl 3-cyano-2-hydroxy-2-phenylpropanoate
SMILESCOC(=O)C(O)(CC#N)c1ccccc1
InChIInChI=1S/C11H11NO3/c1-15-10(13)11(14,7-8-12)9-5-3-2-4-6-9/h2-6,14H,7H2,1H3
InChIKeyCMCYWOYQCRUXIN-UHFFFAOYSA-N
XLogP0.96
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate
CID 99866628
(3S)-3-hydroxy-3-phenylbutanenitrile
CID 792926
methyl (2S)-2-cyano-2-phenylbutanoate
CID 12851218
methyl 4-(cyanomethoxy)-2,2-diphenylbutanoate
CID 162514854
methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpentanoate
CID 134873018
methyl 2-cyano-3-methyl-2-phenylbutanoate
CID 141339587
methyl 2,2-dibromo-2-phenylacetate
CID 59974916
cyanomethyl 2-hydroxy-2,2-diphenylacetate
CID 2672911
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
dimethyl (2E,4E)-7-hydroxy-7-phenylocta-2,4-dienedioate
CID 132551860
methyl 2-methyl-2-phenylbutanoate
CID 562613
methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate
CID 3841925

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-hydroxy-2-phenylpropanoate?
The IUPAC name of methyl 3-cyano-2-hydroxy-2-phenylpropanoate (CID 131858436) is methyl 3-cyano-2-hydroxy-2-phenylpropanoate.
What is the SMILES notation for methyl 3-cyano-2-hydroxy-2-phenylpropanoate?
The canonical SMILES for methyl 3-cyano-2-hydroxy-2-phenylpropanoate is COC(=O)C(O)(CC#N)c1ccccc1.
What is the InChIKey of methyl 3-cyano-2-hydroxy-2-phenylpropanoate?
The InChIKey is CMCYWOYQCRUXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-15-10(13)11(14,7-8-12)9-5-3-2-4-6-9/h2-6,14H,7H2,1H3.
What are the key properties of methyl 3-cyano-2-hydroxy-2-phenylpropanoate?
methyl 3-cyano-2-hydroxy-2-phenylpropanoate has a molecular weight of 205.21 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 131858436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).