dimethyl (E)-2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]but-2-enedioate

C17H19FN2O5 — CID 168567417

IUPACdimethyl (E)-2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(C(=O)N2CCCC2)c(F)c1)C(=O)OC
InChIInChI=1S/C17H19FN2O5/c1-24-15(21)10-14(17(23)25-2)19-11-5-6-12(13(18)9-11)16(22)20-7-3-4-8-20/h5-6,9-10,19H,3-4,7-8H2,1-2H3/b14-10+
InChIKeyQVONNRWEWXMBOF-GXDHUFHOSA-N
MW350.35 g/mol
LogP1.70
Rot. Bonds5

About dimethyl (E)-2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]but-2-enedioate

dimethyl (E)-2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]but-2-enedioate (PubChem CID 168567417) has the molecular formula C17H19FN2O5 and a molecular weight of 350.35 g/mol. Its IUPAC name is dimethyl (E)-2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]but-2-enedioate
PubChem CID168567417
Molecular FormulaC17H19FN2O5
Molecular Weight350.35 g/mol
Exact Mass350.13
IUPAC Namedimethyl (E)-2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(C(=O)N2CCCC2)c(F)c1)C(=O)OC
InChIInChI=1S/C17H19FN2O5/c1-24-15(21)10-14(17(23)25-2)19-11-5-6-12(13(18)9-11)16(22)20-7-3-4-8-20/h5-6,9-10,19H,3-4,7-8H2,1-2H3/b14-10+
InChIKeyQVONNRWEWXMBOF-GXDHUFHOSA-N
XLogP1.70
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 51.70
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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Related Compounds

dimethyl (E)-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]but-2-enedioate
CID 168569868
dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394
dimethyl (E)-2-[4-chloro-2-(piperidine-1-carbonyl)anilino]but-2-enedioate
CID 168569953
dimethyl (E)-2-[4-(dimethylamino)-3-fluoroanilino]but-2-enedioate
CID 168570106
dimethyl (E)-2-[2-(piperidine-1-carbonyl)anilino]but-2-enedioate
CID 168568395
dimethyl (E)-2-(4-ethynyl-3-fluoroanilino)but-2-enedioate
CID 168570256
5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-pyrrolidin-1-ylbenzoic acid
CID 168570610
dimethyl (E)-2-(4-cyclopentyloxy-3-fluoroanilino)but-2-enedioate
CID 168568895
dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate
CID 168570321
dimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate
CID 168566313
2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610084
dimethyl (E)-2-(3-methoxy-4-piperidin-1-ylanilino)but-2-enedioate
CID 168569840

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]but-2-enedioate (CID 168567417) is dimethyl (E)-2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(C(=O)N2CCCC2)c(F)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]but-2-enedioate?
The InChIKey is QVONNRWEWXMBOF-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H19FN2O5/c1-24-15(21)10-14(17(23)25-2)19-11-5-6-12(13(18)9-11)16(22)20-7-3-4-8-20/h5-6,9-10,19H,3-4,7-8H2,1-2H3/b14-10+.
What are the key properties of dimethyl (E)-2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]but-2-enedioate?
dimethyl (E)-2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]but-2-enedioate has a molecular weight of 350.35 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]but-2-enedioate is sourced from PubChem (CID 168567417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).