dimethyl (3E)-3-ethylidene-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2,2-dicarboxylate

C18H21NO6 — CID 102473907

IUPACdimethyl (3E)-3-ethylidene-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2,2-dicarboxylate
SMILESC/C=C1\CC(=O)N(Cc2ccc(OC)cc2)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H21NO6/c1-5-13-10-15(20)19(11-12-6-8-14(23-2)9-7-12)18(13,16(21)24-3)17(22)25-4/h5-9H,10-11H2,1-4H3/b13-5+
InChIKeyOGDRHNXADKQPPA-WLRTZDKTSA-N
MW347.37 g/mol
LogP1.46
Rot. Bonds5

About dimethyl (3E)-3-ethylidene-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2,2-dicarboxylate

dimethyl (3E)-3-ethylidene-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2,2-dicarboxylate (PubChem CID 102473907) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is dimethyl (3E)-3-ethylidene-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3E)-3-ethylidene-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2,2-dicarboxylate
PubChem CID102473907
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Namedimethyl (3E)-3-ethylidene-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2,2-dicarboxylate
SMILESC/C=C1\CC(=O)N(Cc2ccc(OC)cc2)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H21NO6/c1-5-13-10-15(20)19(11-12-6-8-14(23-2)9-7-12)18(13,16(21)24-3)17(22)25-4/h5-9H,10-11H2,1-4H3/b13-5+
InChIKeyOGDRHNXADKQPPA-WLRTZDKTSA-N
XLogP1.46
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3E)-3-ethylidene-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2,2-dicarboxylate?
The IUPAC name of dimethyl (3E)-3-ethylidene-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2,2-dicarboxylate (CID 102473907) is dimethyl (3E)-3-ethylidene-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3E)-3-ethylidene-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3E)-3-ethylidene-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2,2-dicarboxylate is C/C=C1\CC(=O)N(Cc2ccc(OC)cc2)C1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (3E)-3-ethylidene-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2,2-dicarboxylate?
The InChIKey is OGDRHNXADKQPPA-WLRTZDKTSA-N. The full InChI is InChI=1S/C18H21NO6/c1-5-13-10-15(20)19(11-12-6-8-14(23-2)9-7-12)18(13,16(21)24-3)17(22)25-4/h5-9H,10-11H2,1-4H3/b13-5+.
What are the key properties of dimethyl (3E)-3-ethylidene-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2,2-dicarboxylate?
dimethyl (3E)-3-ethylidene-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2,2-dicarboxylate has a molecular weight of 347.37 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3E)-3-ethylidene-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 102473907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).