dimethyl (Z)-2-(benzylamino)but-2-enedioate

C13H15NO4 — CID 10610617

IUPACdimethyl (Z)-2-(benzylamino)but-2-enedioate
SMILESCOC(=O)/C=C(\NCc1ccccc1)C(=O)OC
InChIInChI=1S/C13H15NO4/c1-17-12(15)8-11(13(16)18-2)14-9-10-6-4-3-5-7-10/h3-8,14H,9H2,1-2H3/b11-8-
InChIKeyKRJOYNBJIYNCDC-FLIBITNWSA-N
MW249.27 g/mol
LogP1.01
Rot. Bonds5

About dimethyl (Z)-2-(benzylamino)but-2-enedioate

dimethyl (Z)-2-(benzylamino)but-2-enedioate (PubChem CID 10610617) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is dimethyl (Z)-2-(benzylamino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(benzylamino)but-2-enedioate
PubChem CID10610617
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namedimethyl (Z)-2-(benzylamino)but-2-enedioate
SMILESCOC(=O)/C=C(\NCc1ccccc1)C(=O)OC
InChIInChI=1S/C13H15NO4/c1-17-12(15)8-11(13(16)18-2)14-9-10-6-4-3-5-7-10/h3-8,14H,9H2,1-2H3/b11-8-
InChIKeyKRJOYNBJIYNCDC-FLIBITNWSA-N
XLogP1.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.01
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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Related Compounds

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methyl (2R)-2-(benzylamino)propanoate
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(z)-Ethyl 3-(benzylamino)but-2-enoate
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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(benzylamino)but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-(benzylamino)but-2-enedioate (CID 10610617) is dimethyl (Z)-2-(benzylamino)but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-(benzylamino)but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-(benzylamino)but-2-enedioate is COC(=O)/C=C(\NCc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-(benzylamino)but-2-enedioate?
The InChIKey is KRJOYNBJIYNCDC-FLIBITNWSA-N. The full InChI is InChI=1S/C13H15NO4/c1-17-12(15)8-11(13(16)18-2)14-9-10-6-4-3-5-7-10/h3-8,14H,9H2,1-2H3/b11-8-.
What are the key properties of dimethyl (Z)-2-(benzylamino)but-2-enedioate?
dimethyl (Z)-2-(benzylamino)but-2-enedioate has a molecular weight of 249.27 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-(benzylamino)but-2-enedioate is sourced from PubChem (CID 10610617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).