ethyl (2R)-2-cyano-2-hydroxy-2-(4-methylphenyl)acetate

C12H13NO3 — CID 139239219

IUPACethyl (2R)-2-cyano-2-hydroxy-2-(4-methylphenyl)acetate
SMILESCCOC(=O)[C@](O)(C#N)c1ccc(C)cc1
InChIInChI=1S/C12H13NO3/c1-3-16-11(14)12(15,8-13)10-6-4-9(2)5-7-10/h4-7,15H,3H2,1-2H3/t12-/m0/s1
InChIKeyIGBMEEXBFCCTDP-LBPRGKRZSA-N
MW219.24 g/mol
LogP1.27
Rot. Bonds3

About ethyl (2R)-2-cyano-2-hydroxy-2-(4-methylphenyl)acetate

ethyl (2R)-2-cyano-2-hydroxy-2-(4-methylphenyl)acetate (PubChem CID 139239219) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl (2R)-2-cyano-2-hydroxy-2-(4-methylphenyl)acetate.

Molecular Properties

Compound Nameethyl (2R)-2-cyano-2-hydroxy-2-(4-methylphenyl)acetate
PubChem CID139239219
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Nameethyl (2R)-2-cyano-2-hydroxy-2-(4-methylphenyl)acetate
SMILESCCOC(=O)[C@](O)(C#N)c1ccc(C)cc1
InChIInChI=1S/C12H13NO3/c1-3-16-11(14)12(15,8-13)10-6-4-9(2)5-7-10/h4-7,15H,3H2,1-2H3/t12-/m0/s1
InChIKeyIGBMEEXBFCCTDP-LBPRGKRZSA-N
XLogP1.27
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.27
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-(4-methylphenyl)acetate?
The IUPAC name of ethyl (2R)-2-cyano-2-hydroxy-2-(4-methylphenyl)acetate (CID 139239219) is ethyl (2R)-2-cyano-2-hydroxy-2-(4-methylphenyl)acetate.
What is the SMILES notation for ethyl (2R)-2-cyano-2-hydroxy-2-(4-methylphenyl)acetate?
The canonical SMILES for ethyl (2R)-2-cyano-2-hydroxy-2-(4-methylphenyl)acetate is CCOC(=O)[C@](O)(C#N)c1ccc(C)cc1.
What is the InChIKey of ethyl (2R)-2-cyano-2-hydroxy-2-(4-methylphenyl)acetate?
The InChIKey is IGBMEEXBFCCTDP-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-16-11(14)12(15,8-13)10-6-4-9(2)5-7-10/h4-7,15H,3H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl (2R)-2-cyano-2-hydroxy-2-(4-methylphenyl)acetate?
ethyl (2R)-2-cyano-2-hydroxy-2-(4-methylphenyl)acetate has a molecular weight of 219.24 g/mol, XLogP of 1.27, 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-(4-methylphenyl)acetate is sourced from PubChem (CID 139239219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).