diethyl (Z)-2-(prop-2-enylamino)but-2-enedioate

C11H17NO4 — CID 125471021

IUPACdiethyl (Z)-2-(prop-2-enylamino)but-2-enedioate
SMILESC=CCN/C(=C\C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H17NO4/c1-4-7-12-9(11(14)16-6-3)8-10(13)15-5-2/h4,8,12H,1,5-7H2,2-3H3/b9-8-
InChIKeyCMXWFUJNVINKBZ-HJWRWDBZSA-N
MW227.26 g/mol
LogP0.77
Rot. Bonds7

About diethyl (Z)-2-(prop-2-enylamino)but-2-enedioate

diethyl (Z)-2-(prop-2-enylamino)but-2-enedioate (PubChem CID 125471021) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is diethyl (Z)-2-(prop-2-enylamino)but-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-(prop-2-enylamino)but-2-enedioate
PubChem CID125471021
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Namediethyl (Z)-2-(prop-2-enylamino)but-2-enedioate
SMILESC=CCN/C(=C\C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H17NO4/c1-4-7-12-9(11(14)16-6-3)8-10(13)15-5-2/h4,8,12H,1,5-7H2,2-3H3/b9-8-
InChIKeyCMXWFUJNVINKBZ-HJWRWDBZSA-N
XLogP0.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-(prop-2-enylamino)but-2-enedioate?
The IUPAC name of diethyl (Z)-2-(prop-2-enylamino)but-2-enedioate (CID 125471021) is diethyl (Z)-2-(prop-2-enylamino)but-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-(prop-2-enylamino)but-2-enedioate?
The canonical SMILES for diethyl (Z)-2-(prop-2-enylamino)but-2-enedioate is C=CCN/C(=C\C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (Z)-2-(prop-2-enylamino)but-2-enedioate?
The InChIKey is CMXWFUJNVINKBZ-HJWRWDBZSA-N. The full InChI is InChI=1S/C11H17NO4/c1-4-7-12-9(11(14)16-6-3)8-10(13)15-5-2/h4,8,12H,1,5-7H2,2-3H3/b9-8-.
What are the key properties of diethyl (Z)-2-(prop-2-enylamino)but-2-enedioate?
diethyl (Z)-2-(prop-2-enylamino)but-2-enedioate has a molecular weight of 227.26 g/mol, XLogP of 0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-(prop-2-enylamino)but-2-enedioate is sourced from PubChem (CID 125471021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).