ethyl 2-cyano-2-dimethoxyphosphoryloxy-2-(3-methylphenyl)acetate

C14H18NO6P — CID 23583579

IUPACethyl 2-cyano-2-dimethoxyphosphoryloxy-2-(3-methylphenyl)acetate
SMILESCCOC(=O)C(C#N)(OP(=O)(OC)OC)c1cccc(C)c1
InChIInChI=1S/C14H18NO6P/c1-5-20-13(16)14(10-15,21-22(17,18-3)19-4)12-8-6-7-11(2)9-12/h6-9H,5H2,1-4H3
InChIKeyDWNLMTXKBJSZLX-UHFFFAOYSA-N
MW327.27 g/mol
LogP2.69
Rot. Bonds7

About ethyl 2-cyano-2-dimethoxyphosphoryloxy-2-(3-methylphenyl)acetate

ethyl 2-cyano-2-dimethoxyphosphoryloxy-2-(3-methylphenyl)acetate (PubChem CID 23583579) has the molecular formula C14H18NO6P and a molecular weight of 327.27 g/mol. Its IUPAC name is ethyl 2-cyano-2-dimethoxyphosphoryloxy-2-(3-methylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-dimethoxyphosphoryloxy-2-(3-methylphenyl)acetate
PubChem CID23583579
Molecular FormulaC14H18NO6P
Molecular Weight327.27 g/mol
Exact Mass327.09
IUPAC Nameethyl 2-cyano-2-dimethoxyphosphoryloxy-2-(3-methylphenyl)acetate
SMILESCCOC(=O)C(C#N)(OP(=O)(OC)OC)c1cccc(C)c1
InChIInChI=1S/C14H18NO6P/c1-5-20-13(16)14(10-15,21-22(17,18-3)19-4)12-8-6-7-11(2)9-12/h6-9H,5H2,1-4H3
InChIKeyDWNLMTXKBJSZLX-UHFFFAOYSA-N
XLogP2.69
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Carbethoxymandelonitrile
CID 10465538
methyl (2R)-2-cyano-2-phenyl-2-trimethylsilyloxyacetate
CID 45379026
Ethyl 2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-2-phenylacetate
CID 11244104
Ethyl 2-cyano-2-phenyl-2-triethylsilyloxyacetate
CID 12140476
Methyl 2-acetyloxy-2-cyano-2-phenylacetate
CID 44238785
Ethyl 4-cyano-2-methoxy-2-phenylbutanoate
CID 92010037
ethyl (2S)-2-cyano-2-phenyl-2-triethylsilyloxyacetate
CID 101354450
methyl (2S)-2-dimethoxyphosphoryl-2-hydroxy-2-(3-methylphenyl)acetate
CID 102034748
Ethyl 2-acetyloxy-2-cyano-2-phenylacetate
CID 135039812
2-Ethoxycarbonyl (R)-2-hydroxy-2-phenyl-acetonitrile
CID 139239214
2-Ethoxycarbonyl (R)-2-hydroxy-2-(4-methylphenyl)-acetonitrile
CID 139239219
2-Ethoxycarbonyl (R)-2-hydroxy-2-(3-methylphenyl)-acetonitrile
CID 139239221

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-dimethoxyphosphoryloxy-2-(3-methylphenyl)acetate?
The IUPAC name of ethyl 2-cyano-2-dimethoxyphosphoryloxy-2-(3-methylphenyl)acetate (CID 23583579) is ethyl 2-cyano-2-dimethoxyphosphoryloxy-2-(3-methylphenyl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-dimethoxyphosphoryloxy-2-(3-methylphenyl)acetate?
The canonical SMILES for ethyl 2-cyano-2-dimethoxyphosphoryloxy-2-(3-methylphenyl)acetate is CCOC(=O)C(C#N)(OP(=O)(OC)OC)c1cccc(C)c1.
What is the InChIKey of ethyl 2-cyano-2-dimethoxyphosphoryloxy-2-(3-methylphenyl)acetate?
The InChIKey is DWNLMTXKBJSZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18NO6P/c1-5-20-13(16)14(10-15,21-22(17,18-3)19-4)12-8-6-7-11(2)9-12/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 2-cyano-2-dimethoxyphosphoryloxy-2-(3-methylphenyl)acetate?
ethyl 2-cyano-2-dimethoxyphosphoryloxy-2-(3-methylphenyl)acetate has a molecular weight of 327.27 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-dimethoxyphosphoryloxy-2-(3-methylphenyl)acetate is sourced from PubChem (CID 23583579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).