diethyl 2-amino-2-[(E)-but-2-enyl]propanedioate

C11H19NO4 — CID 62705264

IUPACdiethyl 2-amino-2-[(E)-but-2-enyl]propanedioate
SMILESC/C=C/CC(N)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H19NO4/c1-4-7-8-11(12,9(13)15-5-2)10(14)16-6-3/h4,7H,5-6,8,12H2,1-3H3/b7-4+
InChIKeyDTTJLXYEOUKJIO-QPJJXVBHSA-N
MW229.28 g/mol
LogP0.78
Rot. Bonds6

About diethyl 2-amino-2-[(E)-but-2-enyl]propanedioate

diethyl 2-amino-2-[(E)-but-2-enyl]propanedioate (PubChem CID 62705264) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is diethyl 2-amino-2-[(E)-but-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-amino-2-[(E)-but-2-enyl]propanedioate
PubChem CID62705264
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Namediethyl 2-amino-2-[(E)-but-2-enyl]propanedioate
SMILESC/C=C/CC(N)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H19NO4/c1-4-7-8-11(12,9(13)15-5-2)10(14)16-6-3/h4,7H,5-6,8,12H2,1-3H3/b7-4+
InChIKeyDTTJLXYEOUKJIO-QPJJXVBHSA-N
XLogP0.78
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-amino-2-[(E)-but-2-enyl]propanedioate?
The IUPAC name of diethyl 2-amino-2-[(E)-but-2-enyl]propanedioate (CID 62705264) is diethyl 2-amino-2-[(E)-but-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-amino-2-[(E)-but-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-amino-2-[(E)-but-2-enyl]propanedioate is C/C=C/CC(N)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-amino-2-[(E)-but-2-enyl]propanedioate?
The InChIKey is DTTJLXYEOUKJIO-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H19NO4/c1-4-7-8-11(12,9(13)15-5-2)10(14)16-6-3/h4,7H,5-6,8,12H2,1-3H3/b7-4+.
What are the key properties of diethyl 2-amino-2-[(E)-but-2-enyl]propanedioate?
diethyl 2-amino-2-[(E)-but-2-enyl]propanedioate has a molecular weight of 229.28 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-amino-2-[(E)-but-2-enyl]propanedioate is sourced from PubChem (CID 62705264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).