diethyl 2-(2-isocyanoethyl)-2-phenylpropanedioate

C16H19NO4 — CID 134872592

IUPACdiethyl 2-(2-isocyanoethyl)-2-phenylpropanedioate
SMILES[C-]#[N+]CCC(C(=O)OCC)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C16H19NO4/c1-4-20-14(18)16(11-12-17-3,15(19)21-5-2)13-9-7-6-8-10-13/h6-10H,4-5,11-12H2,1-2H3
InChIKeyXNCFYKZZEYQQOM-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.36
Rot. Bonds7

About diethyl 2-(2-isocyanoethyl)-2-phenylpropanedioate

diethyl 2-(2-isocyanoethyl)-2-phenylpropanedioate (PubChem CID 134872592) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is diethyl 2-(2-isocyanoethyl)-2-phenylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(2-isocyanoethyl)-2-phenylpropanedioate
PubChem CID134872592
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namediethyl 2-(2-isocyanoethyl)-2-phenylpropanedioate
SMILES[C-]#[N+]CCC(C(=O)OCC)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C16H19NO4/c1-4-20-14(18)16(11-12-17-3,15(19)21-5-2)13-9-7-6-8-10-13/h6-10H,4-5,11-12H2,1-2H3
InChIKeyXNCFYKZZEYQQOM-UHFFFAOYSA-N
XLogP2.36
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-2-ethoxycarbonyl-4-isocyanobutanoic acid
CID 134872492
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
diethyl 2-(6-bromohexyl)-2-phenylpropanedioate
CID 154096027
ethyl 2-acetyl-4-oxo-2-phenylpentanoate
CID 68562528
sodium 2-ethoxycarbonyl-2-phenylbutanoate
CID 19003499
2-ethoxycarbonyl-2-phenylhex-5-ynoic acid
CID 103974572
diethyl 2,2-bis(2-isocyanoethyl)propanedioate
CID 59710673
2-ethoxycarbonyl-4-hydroxy-2-phenylpentanoic acid
CID 113360489
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723
diethyl 2-azido-2-phenylpropanedioate
CID 14066098
diethyl 2-phenyl-2-[(Z)-3-phenylprop-2-enyl]propanedioate
CID 134872871
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-isocyanoethyl)-2-phenylpropanedioate?
The IUPAC name of diethyl 2-(2-isocyanoethyl)-2-phenylpropanedioate (CID 134872592) is diethyl 2-(2-isocyanoethyl)-2-phenylpropanedioate.
What is the SMILES notation for diethyl 2-(2-isocyanoethyl)-2-phenylpropanedioate?
The canonical SMILES for diethyl 2-(2-isocyanoethyl)-2-phenylpropanedioate is [C-]#[N+]CCC(C(=O)OCC)(C(=O)OCC)c1ccccc1.
What is the InChIKey of diethyl 2-(2-isocyanoethyl)-2-phenylpropanedioate?
The InChIKey is XNCFYKZZEYQQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-4-20-14(18)16(11-12-17-3,15(19)21-5-2)13-9-7-6-8-10-13/h6-10H,4-5,11-12H2,1-2H3.
What are the key properties of diethyl 2-(2-isocyanoethyl)-2-phenylpropanedioate?
diethyl 2-(2-isocyanoethyl)-2-phenylpropanedioate has a molecular weight of 289.33 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-isocyanoethyl)-2-phenylpropanedioate is sourced from PubChem (CID 134872592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).