ethyl (2R)-2-cyano-2-hydroxy-2-phenylacetate

C11H11NO3 — CID 139239214

IUPACethyl (2R)-2-cyano-2-hydroxy-2-phenylacetate
SMILESCCOC(=O)[C@](O)(C#N)c1ccccc1
InChIInChI=1S/C11H11NO3/c1-2-15-10(13)11(14,8-12)9-6-4-3-5-7-9/h3-7,14H,2H2,1H3/t11-/m0/s1
InChIKeyBBRGQMMBDKYDDJ-NSHDSACASA-N
MW205.21 g/mol
LogP0.96
Rot. Bonds3

About ethyl (2R)-2-cyano-2-hydroxy-2-phenylacetate

ethyl (2R)-2-cyano-2-hydroxy-2-phenylacetate (PubChem CID 139239214) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is ethyl (2R)-2-cyano-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Nameethyl (2R)-2-cyano-2-hydroxy-2-phenylacetate
PubChem CID139239214
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Nameethyl (2R)-2-cyano-2-hydroxy-2-phenylacetate
SMILESCCOC(=O)[C@](O)(C#N)c1ccccc1
InChIInChI=1S/C11H11NO3/c1-2-15-10(13)11(14,8-12)9-6-4-3-5-7-9/h3-7,14H,2H2,1H3/t11-/m0/s1
InChIKeyBBRGQMMBDKYDDJ-NSHDSACASA-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-cyano-2-hydroxy-2-phenylacetate?
The IUPAC name of ethyl (2R)-2-cyano-2-hydroxy-2-phenylacetate (CID 139239214) is ethyl (2R)-2-cyano-2-hydroxy-2-phenylacetate.
What is the SMILES notation for ethyl (2R)-2-cyano-2-hydroxy-2-phenylacetate?
The canonical SMILES for ethyl (2R)-2-cyano-2-hydroxy-2-phenylacetate is CCOC(=O)[C@](O)(C#N)c1ccccc1.
What is the InChIKey of ethyl (2R)-2-cyano-2-hydroxy-2-phenylacetate?
The InChIKey is BBRGQMMBDKYDDJ-NSHDSACASA-N. The full InChI is InChI=1S/C11H11NO3/c1-2-15-10(13)11(14,8-12)9-6-4-3-5-7-9/h3-7,14H,2H2,1H3/t11-/m0/s1.
What are the key properties of ethyl (2R)-2-cyano-2-hydroxy-2-phenylacetate?
ethyl (2R)-2-cyano-2-hydroxy-2-phenylacetate 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 ethyl (2R)-2-cyano-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 139239214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).