[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C18H19N3O5 — CID 6217654

IUPAC[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccccc1N1CC(C(=O)OCC(=O)/C(C#N)=C(\C)N)CC1=O
InChIInChI=1S/C18H19N3O5/c1-11(20)13(8-19)15(22)10-26-18(24)12-7-17(23)21(9-12)14-5-3-4-6-16(14)25-2/h3-6,12H,7,9-10,20H2,1-2H3/b13-11+
InChIKeyCMLHFMPOUGVDBZ-ACCUITESSA-N
MW357.37 g/mol
LogP0.92
Rot. Bonds6

About [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 6217654) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID6217654
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccccc1N1CC(C(=O)OCC(=O)/C(C#N)=C(\C)N)CC1=O
InChIInChI=1S/C18H19N3O5/c1-11(20)13(8-19)15(22)10-26-18(24)12-7-17(23)21(9-12)14-5-3-4-6-16(14)25-2/h3-6,12H,7,9-10,20H2,1-2H3/b13-11+
InChIKeyCMLHFMPOUGVDBZ-ACCUITESSA-N
XLogP0.92
TPSA122.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075916
benzyl (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7545638
[2-(4-acetylanilino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7546840
1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2941796
(4-methylphenyl)methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7543997
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7544042
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7546627
[2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7545133
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7543266
[4-(4-cyanophenyl)phenyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4785744
[2-(1-adamantylamino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7545896
[2-(2-ethoxyanilino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7546244

Frequently Asked Questions

What is the IUPAC name of [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 6217654) is [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccccc1N1CC(C(=O)OCC(=O)/C(C#N)=C(\C)N)CC1=O.
What is the InChIKey of [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is CMLHFMPOUGVDBZ-ACCUITESSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-11(20)13(8-19)15(22)10-26-18(24)12-7-17(23)21(9-12)14-5-3-4-6-16(14)25-2/h3-6,12H,7,9-10,20H2,1-2H3/b13-11+.
What are the key properties of [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 6217654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).