dimethyl (E)-2-(4-cyclopropylanilino)but-2-enedioate

C15H17NO4 — CID 168570091

IUPACdimethyl (E)-2-(4-cyclopropylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(C2CC2)cc1)C(=O)OC
InChIInChI=1S/C15H17NO4/c1-19-14(17)9-13(15(18)20-2)16-12-7-5-11(6-8-12)10-3-4-10/h5-10,16H,3-4H2,1-2H3/b13-9+
InChIKeyBFFPBGVSTNREFS-UKTHLTGXSA-N
MW275.30 g/mol
LogP2.21
Rot. Bonds5

About dimethyl (E)-2-(4-cyclopropylanilino)but-2-enedioate

dimethyl (E)-2-(4-cyclopropylanilino)but-2-enedioate (PubChem CID 168570091) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is dimethyl (E)-2-(4-cyclopropylanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(4-cyclopropylanilino)but-2-enedioate
PubChem CID168570091
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namedimethyl (E)-2-(4-cyclopropylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(C2CC2)cc1)C(=O)OC
InChIInChI=1S/C15H17NO4/c1-19-14(17)9-13(15(18)20-2)16-12-7-5-11(6-8-12)10-3-4-10/h5-10,16H,3-4H2,1-2H3/b13-9+
InChIKeyBFFPBGVSTNREFS-UKTHLTGXSA-N
XLogP2.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.21
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 (E)-2-(4-cyclopropylanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(4-cyclopropylanilino)but-2-enedioate (CID 168570091) is dimethyl (E)-2-(4-cyclopropylanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(4-cyclopropylanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(4-cyclopropylanilino)but-2-enedioate is COC(=O)/C=C(/Nc1ccc(C2CC2)cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(4-cyclopropylanilino)but-2-enedioate?
The InChIKey is BFFPBGVSTNREFS-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H17NO4/c1-19-14(17)9-13(15(18)20-2)16-12-7-5-11(6-8-12)10-3-4-10/h5-10,16H,3-4H2,1-2H3/b13-9+.
What are the key properties of dimethyl (E)-2-(4-cyclopropylanilino)but-2-enedioate?
dimethyl (E)-2-(4-cyclopropylanilino)but-2-enedioate has a molecular weight of 275.30 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(4-cyclopropylanilino)but-2-enedioate is sourced from PubChem (CID 168570091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).