2-acetamido-2-[(3-cyanophenyl)methyl]-3-ethoxy-3-oxopropanoate

C15H15N2O5- — CID 22747914

IUPAC2-acetamido-2-[(3-cyanophenyl)methyl]-3-ethoxy-3-oxopropanoate
SMILESCCOC(=O)C(Cc1cccc(C#N)c1)(NC(C)=O)C(=O)[O-]
InChIInChI=1S/C15H16N2O5/c1-3-22-14(21)15(13(19)20,17-10(2)18)8-11-5-4-6-12(7-11)9-16/h4-7H,3,8H2,1-2H3,(H,17,18)(H,19,20)/p-1
InChIKeyIIXSNWCNBAUMFP-UHFFFAOYSA-M
MW303.29 g/mol
LogP-0.71
Rot. Bonds6

About 2-acetamido-2-[(3-cyanophenyl)methyl]-3-ethoxy-3-oxopropanoate

2-acetamido-2-[(3-cyanophenyl)methyl]-3-ethoxy-3-oxopropanoate (PubChem CID 22747914) has the molecular formula C15H15N2O5- and a molecular weight of 303.29 g/mol. Its IUPAC name is 2-acetamido-2-[(3-cyanophenyl)methyl]-3-ethoxy-3-oxopropanoate.

Molecular Properties

Compound Name2-acetamido-2-[(3-cyanophenyl)methyl]-3-ethoxy-3-oxopropanoate
PubChem CID22747914
Molecular FormulaC15H15N2O5-
Molecular Weight303.29 g/mol
Exact Mass303.10
IUPAC Name2-acetamido-2-[(3-cyanophenyl)methyl]-3-ethoxy-3-oxopropanoate
SMILESCCOC(=O)C(Cc1cccc(C#N)c1)(NC(C)=O)C(=O)[O-]
InChIInChI=1S/C15H16N2O5/c1-3-22-14(21)15(13(19)20,17-10(2)18)8-11-5-4-6-12(7-11)9-16/h4-7H,3,8H2,1-2H3,(H,17,18)(H,19,20)/p-1
InChIKeyIIXSNWCNBAUMFP-UHFFFAOYSA-M
XLogP-0.71
TPSA119.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate
CID 70081034
diethyl 2-acetamido-2-[(6-methylnaphthalen-2-yl)methyl]propanedioate
CID 10339197
ethyl (2R)-2-acetamido-3-(3-fluorophenyl)-2-methylpropanoate
CID 10587890
diethyl 2-acetamido-2-[[5-(bromomethyl)-2-(2-cyanoethyl)phenyl]methyl]propanedioate
CID 56595568
diethyl 2-[(3-iodophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 67189170
2-amino-N-[1-(3-cyanophenyl)-2-phenylpropan-2-yl]acetamide
CID 15115334
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
diethyl 2-acetamido-2-[(2-iodophenyl)methyl]propanedioate
CID 71356886
3-(2,2-dimethylbutyl)benzonitrile
CID 89172162
ethyl 3-(3-cyanophenyl)prop-2-ynoate
CID 18549368
ethyl 2,2-bis[(4-cyanophenyl)methyl]-3-oxobutanoate
CID 69408236
diethyl 2-acetamido-2-[(Z)-3-phenylbut-2-enyl]propanedioate
CID 102185149

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-[(3-cyanophenyl)methyl]-3-ethoxy-3-oxopropanoate?
The IUPAC name of 2-acetamido-2-[(3-cyanophenyl)methyl]-3-ethoxy-3-oxopropanoate (CID 22747914) is 2-acetamido-2-[(3-cyanophenyl)methyl]-3-ethoxy-3-oxopropanoate.
What is the SMILES notation for 2-acetamido-2-[(3-cyanophenyl)methyl]-3-ethoxy-3-oxopropanoate?
The canonical SMILES for 2-acetamido-2-[(3-cyanophenyl)methyl]-3-ethoxy-3-oxopropanoate is CCOC(=O)C(Cc1cccc(C#N)c1)(NC(C)=O)C(=O)[O-].
What is the InChIKey of 2-acetamido-2-[(3-cyanophenyl)methyl]-3-ethoxy-3-oxopropanoate?
The InChIKey is IIXSNWCNBAUMFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16N2O5/c1-3-22-14(21)15(13(19)20,17-10(2)18)8-11-5-4-6-12(7-11)9-16/h4-7H,3,8H2,1-2H3,(H,17,18)(H,19,20)/p-1.
What are the key properties of 2-acetamido-2-[(3-cyanophenyl)methyl]-3-ethoxy-3-oxopropanoate?
2-acetamido-2-[(3-cyanophenyl)methyl]-3-ethoxy-3-oxopropanoate has a molecular weight of 303.29 g/mol, XLogP of -0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-[(3-cyanophenyl)methyl]-3-ethoxy-3-oxopropanoate is sourced from PubChem (CID 22747914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).