dimethyl (E)-2-(furan-2-ylmethylamino)but-2-enedioate

C11H13NO5 — CID 11053736

IUPACdimethyl (E)-2-(furan-2-ylmethylamino)but-2-enedioate
SMILESCOC(=O)/C=C(/NCc1ccco1)C(=O)OC
InChIInChI=1S/C11H13NO5/c1-15-10(13)6-9(11(14)16-2)12-7-8-4-3-5-17-8/h3-6,12H,7H2,1-2H3/b9-6+
InChIKeySFGPWJTZHDKILR-RMKNXTFCSA-N
MW239.23 g/mol
LogP0.60
Rot. Bonds5

About dimethyl (E)-2-(furan-2-ylmethylamino)but-2-enedioate

dimethyl (E)-2-(furan-2-ylmethylamino)but-2-enedioate (PubChem CID 11053736) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is dimethyl (E)-2-(furan-2-ylmethylamino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(furan-2-ylmethylamino)but-2-enedioate
PubChem CID11053736
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Namedimethyl (E)-2-(furan-2-ylmethylamino)but-2-enedioate
SMILESCOC(=O)/C=C(/NCc1ccco1)C(=O)OC
InChIInChI=1S/C11H13NO5/c1-15-10(13)6-9(11(14)16-2)12-7-8-4-3-5-17-8/h3-6,12H,7H2,1-2H3/b9-6+
InChIKeySFGPWJTZHDKILR-RMKNXTFCSA-N
XLogP0.60
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (E)-2-(furan-2-ylmethylamino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(furan-2-ylmethylamino)but-2-enedioate (CID 11053736) is dimethyl (E)-2-(furan-2-ylmethylamino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(furan-2-ylmethylamino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(furan-2-ylmethylamino)but-2-enedioate is COC(=O)/C=C(/NCc1ccco1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(furan-2-ylmethylamino)but-2-enedioate?
The InChIKey is SFGPWJTZHDKILR-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H13NO5/c1-15-10(13)6-9(11(14)16-2)12-7-8-4-3-5-17-8/h3-6,12H,7H2,1-2H3/b9-6+.
What are the key properties of dimethyl (E)-2-(furan-2-ylmethylamino)but-2-enedioate?
dimethyl (E)-2-(furan-2-ylmethylamino)but-2-enedioate has a molecular weight of 239.23 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(furan-2-ylmethylamino)but-2-enedioate is sourced from PubChem (CID 11053736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).