tris(2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide);iron

C24H36FeN6O9 — CID 158111622

IUPACtris(2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide);iron
SMILESNC(=O)C(O)=CC(=O)N1CCCC1.NC(=O)C(O)=CC(=O)N1CCCC1.NC(=O)C(O)=CC(=O)N1CCCC1.[Fe]
InChIInChI=1S/3C8H12N2O3.Fe/c3*9-8(13)6(11)5-7(12)10-3-1-2-4-10;/h3*5,11H,1-4H2,(H2,9,13);
InChIKeyOCSHRTMAUCLUTD-UHFFFAOYSA-N
MW608.43 g/mol
LogP-1.39
Rot. Bonds6

About tris(2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide);iron

tris(2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide);iron (PubChem CID 158111622) has the molecular formula C24H36FeN6O9 and a molecular weight of 608.43 g/mol. Its IUPAC name is tris(2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide);iron.

Molecular Properties

Compound Nametris(2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide);iron
PubChem CID158111622
Molecular FormulaC24H36FeN6O9
Molecular Weight608.43 g/mol
Exact Mass608.19
IUPAC Nametris(2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide);iron
SMILESNC(=O)C(O)=CC(=O)N1CCCC1.NC(=O)C(O)=CC(=O)N1CCCC1.NC(=O)C(O)=CC(=O)N1CCCC1.[Fe]
InChIInChI=1S/3C8H12N2O3.Fe/c3*9-8(13)6(11)5-7(12)10-3-1-2-4-10;/h3*5,11H,1-4H2,(H2,9,13);
InChIKeyOCSHRTMAUCLUTD-UHFFFAOYSA-N
XLogP-1.39
TPSA250.89 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.43
LogP ≤ 5-1.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-piperidin-1-ylprop-2-en-1-one;prop-2-enamide
CID 70414957
(Z)-2-hydroxybut-2-enediamide
CID 142800168
2-oxo-2-piperidin-1-ylacetamide
CID 22394328
(E)-1-(azepan-1-yl)-3-phenylbut-2-en-1-one
CID 110297075
ethane;pyrrolidine-1-carboxamide
CID 144643607
lithium;hydride;pyrrolidine-1-carboxamide
CID 173065228
1-(1,4-diazepan-1-yl)-3-methylbut-2-en-1-one
CID 28881262
(E)-3-phenyl-1-pyrrolidin-1-ylpent-2-en-1-one
CID 110297176
1-(azonan-1-yl)but-2-en-1-one
CID 174056806
3-pyrrolidin-1-ylbut-2-enoic acid
CID 54339396
methanethiol;pyrrolidine-1-carboxamide
CID 155736349
1-(azetidin-1-yl)prop-2-en-1-one
CID 25230596

Frequently Asked Questions

What is the IUPAC name of tris(2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide);iron?
The IUPAC name of tris(2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide);iron (CID 158111622) is tris(2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide);iron.
What is the SMILES notation for tris(2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide);iron?
The canonical SMILES for tris(2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide);iron is NC(=O)C(O)=CC(=O)N1CCCC1.NC(=O)C(O)=CC(=O)N1CCCC1.NC(=O)C(O)=CC(=O)N1CCCC1.[Fe].
What is the InChIKey of tris(2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide);iron?
The InChIKey is OCSHRTMAUCLUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H12N2O3.Fe/c3*9-8(13)6(11)5-7(12)10-3-1-2-4-10;/h3*5,11H,1-4H2,(H2,9,13);.
What are the key properties of tris(2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide);iron?
tris(2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide);iron has a molecular weight of 608.43 g/mol, XLogP of -1.39, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide);iron is sourced from PubChem (CID 158111622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).