2-[(3E)-3-[[4-(morpholin-4-ylmethyl)phenyl]methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid

C18H20N2O5 — CID 110458333

IUPAC2-[(3E)-3-[[4-(morpholin-4-ylmethyl)phenyl]methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C/C(=C\c2ccc(CN3CCOCC3)cc2)C1=O
InChIInChI=1S/C18H20N2O5/c21-16-10-15(18(24)20(16)12-17(22)23)9-13-1-3-14(4-2-13)11-19-5-7-25-8-6-19/h1-4,9H,5-8,10-12H2,(H,22,23)/b15-9+
InChIKeyJWCZEACZTMZCAU-OQLLNIDSSA-N
MW344.37 g/mol
LogP0.75
Rot. Bonds5

About 2-[(3E)-3-[[4-(morpholin-4-ylmethyl)phenyl]methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid

2-[(3E)-3-[[4-(morpholin-4-ylmethyl)phenyl]methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid (PubChem CID 110458333) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[(3E)-3-[[4-(morpholin-4-ylmethyl)phenyl]methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3E)-3-[[4-(morpholin-4-ylmethyl)phenyl]methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid
PubChem CID110458333
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name2-[(3E)-3-[[4-(morpholin-4-ylmethyl)phenyl]methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C/C(=C\c2ccc(CN3CCOCC3)cc2)C1=O
InChIInChI=1S/C18H20N2O5/c21-16-10-15(18(24)20(16)12-17(22)23)9-13-1-3-14(4-2-13)11-19-5-7-25-8-6-19/h1-4,9H,5-8,10-12H2,(H,22,23)/b15-9+
InChIKeyJWCZEACZTMZCAU-OQLLNIDSSA-N
XLogP0.75
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3E)-3-[(4-methylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458292
2-[(3E)-3-[(4-tert-butylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458324
2-[(3E)-3-[(3,5-difluorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458306
4-[[4-[(E)-2-iodoethenyl]phenyl]methyl]morpholine
CID 59417267
(3S)-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94077375
2-[4-(morpholin-4-ylmethyl)phenoxy]acetic acid;hydrochloride
CID 46736007
1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
CID 141499109
(3S)-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
CID 122445933
CID 59303659
CID 59303659
4-[[4-[(Z)-2-bromo-2-fluoroethenyl]phenyl]methyl]morpholine
CID 87465392
amino-[4-(morpholin-4-ylmethyl)phenyl]carbamic acid
CID 175714348
2-[4-(morpholin-4-ylmethyl)phenyl]propanoic acid
CID 105345603

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-3-[[4-(morpholin-4-ylmethyl)phenyl]methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[(3E)-3-[[4-(morpholin-4-ylmethyl)phenyl]methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid (CID 110458333) is 2-[(3E)-3-[[4-(morpholin-4-ylmethyl)phenyl]methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3E)-3-[[4-(morpholin-4-ylmethyl)phenyl]methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(3E)-3-[[4-(morpholin-4-ylmethyl)phenyl]methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid is O=C(O)CN1C(=O)C/C(=C\c2ccc(CN3CCOCC3)cc2)C1=O.
What is the InChIKey of 2-[(3E)-3-[[4-(morpholin-4-ylmethyl)phenyl]methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid?
The InChIKey is JWCZEACZTMZCAU-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H20N2O5/c21-16-10-15(18(24)20(16)12-17(22)23)9-13-1-3-14(4-2-13)11-19-5-7-25-8-6-19/h1-4,9H,5-8,10-12H2,(H,22,23)/b15-9+.
What are the key properties of 2-[(3E)-3-[[4-(morpholin-4-ylmethyl)phenyl]methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid?
2-[(3E)-3-[[4-(morpholin-4-ylmethyl)phenyl]methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid has a molecular weight of 344.37 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-[[4-(morpholin-4-ylmethyl)phenyl]methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 110458333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).