iron;tris(methyl 2-[(1-hydroxy-3-oxobut-1-enyl)amino]acetate)

C21H33FeN3O12 — CID 146860002

IUPACiron;tris(methyl 2-[(1-hydroxy-3-oxobut-1-enyl)amino]acetate)
SMILESCOC(=O)CNC(O)=CC(C)=O.COC(=O)CNC(O)=CC(C)=O.COC(=O)CNC(O)=CC(C)=O.[Fe]
InChIInChI=1S/3C7H11NO4.Fe/c3*1-5(9)3-6(10)8-4-7(11)12-2;/h3*3,8,10H,4H2,1-2H3;
InChIKeyXECKDJDNLPYWCM-UHFFFAOYSA-N
MW575.35 g/mol
LogP-0.79
Rot. Bonds12

About iron;tris(methyl 2-[(1-hydroxy-3-oxobut-1-enyl)amino]acetate)

iron;tris(methyl 2-[(1-hydroxy-3-oxobut-1-enyl)amino]acetate) (PubChem CID 146860002) has the molecular formula C21H33FeN3O12 and a molecular weight of 575.35 g/mol. Its IUPAC name is iron;tris(methyl 2-[(1-hydroxy-3-oxobut-1-enyl)amino]acetate).

Molecular Properties

Compound Nameiron;tris(methyl 2-[(1-hydroxy-3-oxobut-1-enyl)amino]acetate)
PubChem CID146860002
Molecular FormulaC21H33FeN3O12
Molecular Weight575.35 g/mol
Exact Mass575.14
IUPAC Nameiron;tris(methyl 2-[(1-hydroxy-3-oxobut-1-enyl)amino]acetate)
SMILESCOC(=O)CNC(O)=CC(C)=O.COC(=O)CNC(O)=CC(C)=O.COC(=O)CNC(O)=CC(C)=O.[Fe]
InChIInChI=1S/3C7H11NO4.Fe/c3*1-5(9)3-6(10)8-4-7(11)12-2;/h3*3,8,10H,4H2,1-2H3;
InChIKeyXECKDJDNLPYWCM-UHFFFAOYSA-N
XLogP-0.79
TPSA226.89 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500575.35
LogP ≤ 5-0.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of iron;tris(methyl 2-[(1-hydroxy-3-oxobut-1-enyl)amino]acetate)?
The IUPAC name of iron;tris(methyl 2-[(1-hydroxy-3-oxobut-1-enyl)amino]acetate) (CID 146860002) is iron;tris(methyl 2-[(1-hydroxy-3-oxobut-1-enyl)amino]acetate).
What is the SMILES notation for iron;tris(methyl 2-[(1-hydroxy-3-oxobut-1-enyl)amino]acetate)?
The canonical SMILES for iron;tris(methyl 2-[(1-hydroxy-3-oxobut-1-enyl)amino]acetate) is COC(=O)CNC(O)=CC(C)=O.COC(=O)CNC(O)=CC(C)=O.COC(=O)CNC(O)=CC(C)=O.[Fe].
What is the InChIKey of iron;tris(methyl 2-[(1-hydroxy-3-oxobut-1-enyl)amino]acetate)?
The InChIKey is XECKDJDNLPYWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H11NO4.Fe/c3*1-5(9)3-6(10)8-4-7(11)12-2;/h3*3,8,10H,4H2,1-2H3;.
What are the key properties of iron;tris(methyl 2-[(1-hydroxy-3-oxobut-1-enyl)amino]acetate)?
iron;tris(methyl 2-[(1-hydroxy-3-oxobut-1-enyl)amino]acetate) has a molecular weight of 575.35 g/mol, XLogP of -0.79, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for iron;tris(methyl 2-[(1-hydroxy-3-oxobut-1-enyl)amino]acetate) is sourced from PubChem (CID 146860002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).