dimethyl (E)-2-(3-fluoro-2-pyrrolidin-1-ylanilino)but-2-enedioate

C16H19FN2O4 — CID 168567982

IUPACdimethyl (E)-2-(3-fluoro-2-pyrrolidin-1-ylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(F)c1N1CCCC1)C(=O)OC
InChIInChI=1S/C16H19FN2O4/c1-22-14(20)10-13(16(21)23-2)18-12-7-5-6-11(17)15(12)19-8-3-4-9-19/h5-7,10,18H,3-4,8-9H2,1-2H3/b13-10+
InChIKeyUDZTVMWWPVHUBU-JLHYYAGUSA-N
MW322.34 g/mol
LogP2.07
Rot. Bonds5

About dimethyl (E)-2-(3-fluoro-2-pyrrolidin-1-ylanilino)but-2-enedioate

dimethyl (E)-2-(3-fluoro-2-pyrrolidin-1-ylanilino)but-2-enedioate (PubChem CID 168567982) has the molecular formula C16H19FN2O4 and a molecular weight of 322.34 g/mol. Its IUPAC name is dimethyl (E)-2-(3-fluoro-2-pyrrolidin-1-ylanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(3-fluoro-2-pyrrolidin-1-ylanilino)but-2-enedioate
PubChem CID168567982
Molecular FormulaC16H19FN2O4
Molecular Weight322.34 g/mol
Exact Mass322.13
IUPAC Namedimethyl (E)-2-(3-fluoro-2-pyrrolidin-1-ylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(F)c1N1CCCC1)C(=O)OC
InChIInChI=1S/C16H19FN2O4/c1-22-14(20)10-13(16(21)23-2)18-12-7-5-6-11(17)15(12)19-8-3-4-9-19/h5-7,10,18H,3-4,8-9H2,1-2H3/b13-10+
InChIKeyUDZTVMWWPVHUBU-JLHYYAGUSA-N
XLogP2.07
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 52.07
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-(3-chloro-2-morpholin-4-ylanilino)but-2-enedioate
CID 168568994
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472
3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-morpholin-4-ylbenzoic acid
CID 168566561
dimethyl (E)-2-[3-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)anilino]but-2-enedioate
CID 168568407
dimethyl (E)-2-[2-(pyrrolidin-1-ylmethyl)anilino]but-2-enedioate
CID 168566366
dimethyl (E)-2-[2-(piperidine-1-carbonyl)anilino]but-2-enedioate
CID 168568395
dimethyl (E)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]but-2-enedioate
CID 168569548
dimethyl (E)-2-[2-(1,1,2,2,2-pentafluoroethyl)anilino]but-2-enedioate
CID 168567536
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
dimethyl (E)-2-[2-fluoro-6-(2-methoxyethylamino)anilino]but-2-enedioate
CID 168568910
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid
CID 168566055
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3,6-difluorobenzoic acid
CID 168567315

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(3-fluoro-2-pyrrolidin-1-ylanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(3-fluoro-2-pyrrolidin-1-ylanilino)but-2-enedioate (CID 168567982) is dimethyl (E)-2-(3-fluoro-2-pyrrolidin-1-ylanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(3-fluoro-2-pyrrolidin-1-ylanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(3-fluoro-2-pyrrolidin-1-ylanilino)but-2-enedioate is COC(=O)/C=C(/Nc1cccc(F)c1N1CCCC1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(3-fluoro-2-pyrrolidin-1-ylanilino)but-2-enedioate?
The InChIKey is UDZTVMWWPVHUBU-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H19FN2O4/c1-22-14(20)10-13(16(21)23-2)18-12-7-5-6-11(17)15(12)19-8-3-4-9-19/h5-7,10,18H,3-4,8-9H2,1-2H3/b13-10+.
What are the key properties of dimethyl (E)-2-(3-fluoro-2-pyrrolidin-1-ylanilino)but-2-enedioate?
dimethyl (E)-2-(3-fluoro-2-pyrrolidin-1-ylanilino)but-2-enedioate has a molecular weight of 322.34 g/mol, XLogP of 2.07, 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-2-pyrrolidin-1-ylanilino)but-2-enedioate is sourced from PubChem (CID 168567982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).