dimethyl (Z)-2-acetamido-3-phenylbut-2-enedioate

C14H15NO5 — CID 10880389

IUPACdimethyl (Z)-2-acetamido-3-phenylbut-2-enedioate
SMILESCOC(=O)/C(NC(C)=O)=C(/C(=O)OC)c1ccccc1
InChIInChI=1S/C14H15NO5/c1-9(16)15-12(14(18)20-3)11(13(17)19-2)10-7-5-4-6-8-10/h4-8H,1-3H3,(H,15,16)/b12-11-
InChIKeyXQLODDZDBPAXIB-QXMHVHEDSA-N
MW277.28 g/mol
LogP0.88
Rot. Bonds4

About dimethyl (Z)-2-acetamido-3-phenylbut-2-enedioate

dimethyl (Z)-2-acetamido-3-phenylbut-2-enedioate (PubChem CID 10880389) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is dimethyl (Z)-2-acetamido-3-phenylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-acetamido-3-phenylbut-2-enedioate
PubChem CID10880389
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Namedimethyl (Z)-2-acetamido-3-phenylbut-2-enedioate
SMILESCOC(=O)/C(NC(C)=O)=C(/C(=O)OC)c1ccccc1
InChIInChI=1S/C14H15NO5/c1-9(16)15-12(14(18)20-3)11(13(17)19-2)10-7-5-4-6-8-10/h4-8H,1-3H3,(H,15,16)/b12-11-
InChIKeyXQLODDZDBPAXIB-QXMHVHEDSA-N
XLogP0.88
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-acetamido-3-phenylbut-2-enedioate?
The IUPAC name of dimethyl (Z)-2-acetamido-3-phenylbut-2-enedioate (CID 10880389) is dimethyl (Z)-2-acetamido-3-phenylbut-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-acetamido-3-phenylbut-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-acetamido-3-phenylbut-2-enedioate is COC(=O)/C(NC(C)=O)=C(/C(=O)OC)c1ccccc1.
What is the InChIKey of dimethyl (Z)-2-acetamido-3-phenylbut-2-enedioate?
The InChIKey is XQLODDZDBPAXIB-QXMHVHEDSA-N. The full InChI is InChI=1S/C14H15NO5/c1-9(16)15-12(14(18)20-3)11(13(17)19-2)10-7-5-4-6-8-10/h4-8H,1-3H3,(H,15,16)/b12-11-.
What are the key properties of dimethyl (Z)-2-acetamido-3-phenylbut-2-enedioate?
dimethyl (Z)-2-acetamido-3-phenylbut-2-enedioate has a molecular weight of 277.28 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-acetamido-3-phenylbut-2-enedioate is sourced from PubChem (CID 10880389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).