dimethyl (E)-2-[3-(3-hydroxy-3-methylbut-1-ynyl)anilino]but-2-enedioate

C17H19NO5 — CID 168570574

IUPACdimethyl (E)-2-[3-(3-hydroxy-3-methylbut-1-ynyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(C#CC(C)(C)O)c1)C(=O)OC
InChIInChI=1S/C17H19NO5/c1-17(2,21)9-8-12-6-5-7-13(10-12)18-14(16(20)23-4)11-15(19)22-3/h5-7,10-11,18,21H,1-4H3/b14-11+
InChIKeyAJYWRZQFNYGNOD-SDNWHVSQSA-N
MW317.34 g/mol
LogP1.45
Rot. Bonds4

About dimethyl (E)-2-[3-(3-hydroxy-3-methylbut-1-ynyl)anilino]but-2-enedioate

dimethyl (E)-2-[3-(3-hydroxy-3-methylbut-1-ynyl)anilino]but-2-enedioate (PubChem CID 168570574) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is dimethyl (E)-2-[3-(3-hydroxy-3-methylbut-1-ynyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[3-(3-hydroxy-3-methylbut-1-ynyl)anilino]but-2-enedioate
PubChem CID168570574
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namedimethyl (E)-2-[3-(3-hydroxy-3-methylbut-1-ynyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(C#CC(C)(C)O)c1)C(=O)OC
InChIInChI=1S/C17H19NO5/c1-17(2,21)9-8-12-6-5-7-13(10-12)18-14(16(20)23-4)11-15(19)22-3/h5-7,10-11,18,21H,1-4H3/b14-11+
InChIKeyAJYWRZQFNYGNOD-SDNWHVSQSA-N
XLogP1.45
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-(3-phenylanilino)but-2-enedioate
CID 14626592
dimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate
CID 168566808
dimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate
CID 168569235
dimethyl (E)-2-[3-(2-amino-2-oxoethyl)anilino]but-2-enedioate
CID 168570403
dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
CID 168570010
dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate
CID 168569545
dimethyl (E)-2-[3-(3-methoxy-3-oxopropyl)anilino]but-2-enedioate
CID 168566777
dimethyl (E)-2-[3-methoxy-4-(methoxycarbonylamino)anilino]but-2-enedioate
CID 168568697
dimethyl (E)-2-(3-ethynyl-4-methoxyanilino)but-2-enedioate
CID 168569164
dimethyl (E)-2-(3-thiophen-3-ylanilino)but-2-enedioate
CID 168570222
dimethyl (E)-2-[3-(4,6-dimethoxypyrimidin-2-yl)anilino]but-2-enedioate
CID 168570535
dimethyl (E)-2-[3-[(4-ethoxyphenoxy)methyl]anilino]but-2-enedioate
CID 168568349

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[3-(3-hydroxy-3-methylbut-1-ynyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[3-(3-hydroxy-3-methylbut-1-ynyl)anilino]but-2-enedioate (CID 168570574) is dimethyl (E)-2-[3-(3-hydroxy-3-methylbut-1-ynyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[3-(3-hydroxy-3-methylbut-1-ynyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[3-(3-hydroxy-3-methylbut-1-ynyl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1cccc(C#CC(C)(C)O)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[3-(3-hydroxy-3-methylbut-1-ynyl)anilino]but-2-enedioate?
The InChIKey is AJYWRZQFNYGNOD-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H19NO5/c1-17(2,21)9-8-12-6-5-7-13(10-12)18-14(16(20)23-4)11-15(19)22-3/h5-7,10-11,18,21H,1-4H3/b14-11+.
What are the key properties of dimethyl (E)-2-[3-(3-hydroxy-3-methylbut-1-ynyl)anilino]but-2-enedioate?
dimethyl (E)-2-[3-(3-hydroxy-3-methylbut-1-ynyl)anilino]but-2-enedioate has a molecular weight of 317.34 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[3-(3-hydroxy-3-methylbut-1-ynyl)anilino]but-2-enedioate is sourced from PubChem (CID 168570574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).