dimethyl (E)-2-[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]but-2-enedioate

C17H20N2O5 — CID 168568234

IUPACdimethyl (E)-2-[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1CN1CCCC1=O)C(=O)OC
InChIInChI=1S/C17H20N2O5/c1-23-16(21)10-14(17(22)24-2)18-13-7-4-3-6-12(13)11-19-9-5-8-15(19)20/h3-4,6-7,10,18H,5,8-9,11H2,1-2H3/b14-10+
InChIKeyPBUMIZHIIPOXSS-GXDHUFHOSA-N
MW332.36 g/mol
LogP1.45
Rot. Bonds6

About dimethyl (E)-2-[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]but-2-enedioate

dimethyl (E)-2-[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]but-2-enedioate (PubChem CID 168568234) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is dimethyl (E)-2-[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]but-2-enedioate
PubChem CID168568234
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Namedimethyl (E)-2-[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1CN1CCCC1=O)C(=O)OC
InChIInChI=1S/C17H20N2O5/c1-23-16(21)10-14(17(22)24-2)18-13-7-4-3-6-12(13)11-19-9-5-8-15(19)20/h3-4,6-7,10,18H,5,8-9,11H2,1-2H3/b14-10+
InChIKeyPBUMIZHIIPOXSS-GXDHUFHOSA-N
XLogP1.45
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.45
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-[2-(pyrrolidin-1-ylmethyl)anilino]but-2-enedioate
CID 168566366
dimethyl (E)-2-[2-(piperidine-1-carbonyl)anilino]but-2-enedioate
CID 168568395
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
2-[[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]methylidene]propanedinitrile
CID 168544160
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
2-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]acetohydrazide
CID 113314919
1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one;methyl acetate
CID 171519932
2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]hydrazinylidene]propanedinitrile
CID 169340557
methyl (E)-3-(2-oxopyrrolidin-1-yl)-3-phenylprop-2-enoate
CID 139041263
dimethyl (E)-2-[3-(2-amino-2-oxoethyl)anilino]but-2-enedioate
CID 168570403
1-(2-nitrophenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 38885126
dimethyl (E)-2-[2-[(4-methylphenyl)carbamoyl]anilino]but-2-enedioate
CID 168566195

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]but-2-enedioate (CID 168568234) is dimethyl (E)-2-[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccccc1CN1CCCC1=O)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]but-2-enedioate?
The InChIKey is PBUMIZHIIPOXSS-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-23-16(21)10-14(17(22)24-2)18-13-7-4-3-6-12(13)11-19-9-5-8-15(19)20/h3-4,6-7,10,18H,5,8-9,11H2,1-2H3/b14-10+.
What are the key properties of dimethyl (E)-2-[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]but-2-enedioate?
dimethyl (E)-2-[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]but-2-enedioate has a molecular weight of 332.36 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]but-2-enedioate is sourced from PubChem (CID 168568234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).