diethyl 2-(cyanomethyl)-2-(naphthalen-1-ylmethyl)propanedioate

C20H21NO4 — CID 54438257

IUPACdiethyl 2-(cyanomethyl)-2-(naphthalen-1-ylmethyl)propanedioate
SMILESCCOC(=O)C(CC#N)(Cc1cccc2ccccc12)C(=O)OCC
InChIInChI=1S/C20H21NO4/c1-3-24-18(22)20(12-13-21,19(23)25-4-2)14-16-10-7-9-15-8-5-6-11-17(15)16/h5-11H,3-4,12,14H2,1-2H3
InChIKeyWMGFCTRUMNHLBC-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.41
Rot. Bonds7

About diethyl 2-(cyanomethyl)-2-(naphthalen-1-ylmethyl)propanedioate

diethyl 2-(cyanomethyl)-2-(naphthalen-1-ylmethyl)propanedioate (PubChem CID 54438257) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is diethyl 2-(cyanomethyl)-2-(naphthalen-1-ylmethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(cyanomethyl)-2-(naphthalen-1-ylmethyl)propanedioate
PubChem CID54438257
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namediethyl 2-(cyanomethyl)-2-(naphthalen-1-ylmethyl)propanedioate
SMILESCCOC(=O)C(CC#N)(Cc1cccc2ccccc12)C(=O)OCC
InChIInChI=1S/C20H21NO4/c1-3-24-18(22)20(12-13-21,19(23)25-4-2)14-16-10-7-9-15-8-5-6-11-17(15)16/h5-11H,3-4,12,14H2,1-2H3
InChIKeyWMGFCTRUMNHLBC-UHFFFAOYSA-N
XLogP3.41
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-amino-2-methyl-3-naphthalen-1-ylpropanoate
CID 11173902
diethyl 2-(naphthalen-1-ylmethyl)-2-[2-(oxan-4-yl)-2-oxoethyl]propanedioate
CID 54517945
diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)pentyl]phenyl]methyl]-2-propylpropanedioate
CID 95932035
2-acetamido-3-ethoxy-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid
CID 15081102
diethyl 2-[(Z)-2-bromo-3-phenylprop-2-enyl]-2-(cyanomethyl)propanedioate
CID 11731972
ethyl 2-amino-2-naphthalen-1-ylpropanoate
CID 60796061
ethyl 3,3,3-trifluoro-2-hydroxy-2-naphthalen-1-ylpropanoate
CID 12060174
triethyl 2-[8-[3-ethoxy-2,2-bis(ethoxycarbonyl)-3-oxopropyl]naphthalen-1-yl]ethane-1,1,1-tricarboxylate
CID 139792037
diethyl 2-[(2-bromophenyl)methyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate
CID 14713451
2,2-dimethyl-3-naphthalen-1-ylpropanamide
CID 90911277
diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)tetradecyl]phenyl]methyl]-2-dodecylpropanedioate
CID 140913623
cyanomethyl naphthalene-1-carboxylate
CID 2477503

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(cyanomethyl)-2-(naphthalen-1-ylmethyl)propanedioate?
The IUPAC name of diethyl 2-(cyanomethyl)-2-(naphthalen-1-ylmethyl)propanedioate (CID 54438257) is diethyl 2-(cyanomethyl)-2-(naphthalen-1-ylmethyl)propanedioate.
What is the SMILES notation for diethyl 2-(cyanomethyl)-2-(naphthalen-1-ylmethyl)propanedioate?
The canonical SMILES for diethyl 2-(cyanomethyl)-2-(naphthalen-1-ylmethyl)propanedioate is CCOC(=O)C(CC#N)(Cc1cccc2ccccc12)C(=O)OCC.
What is the InChIKey of diethyl 2-(cyanomethyl)-2-(naphthalen-1-ylmethyl)propanedioate?
The InChIKey is WMGFCTRUMNHLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-3-24-18(22)20(12-13-21,19(23)25-4-2)14-16-10-7-9-15-8-5-6-11-17(15)16/h5-11H,3-4,12,14H2,1-2H3.
What are the key properties of diethyl 2-(cyanomethyl)-2-(naphthalen-1-ylmethyl)propanedioate?
diethyl 2-(cyanomethyl)-2-(naphthalen-1-ylmethyl)propanedioate has a molecular weight of 339.39 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(cyanomethyl)-2-(naphthalen-1-ylmethyl)propanedioate is sourced from PubChem (CID 54438257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).