iron;bis((2S)-5-oxopyrrolidine-2-carboxylic acid)

C10H14FeN2O6 — CID 90659612

IUPACiron;bis((2S)-5-oxopyrrolidine-2-carboxylic acid)
SMILESO=C1CC[C@@H](C(=O)O)N1.O=C1CC[C@@H](C(=O)O)N1.[Fe]
InChIInChI=1S/2C5H7NO3.Fe/c2*7-4-2-1-3(6-4)5(8)9;/h2*3H,1-2H2,(H,6,7)(H,8,9);/t2*3-;/m00./s1
InChIKeyBDEZCLLXWQFLCA-QHTZZOMLSA-N
MW314.08 g/mol
LogP-1.30
Rot. Bonds2

About iron;bis((2S)-5-oxopyrrolidine-2-carboxylic acid)

iron;bis((2S)-5-oxopyrrolidine-2-carboxylic acid) (PubChem CID 90659612) has the molecular formula C10H14FeN2O6 and a molecular weight of 314.08 g/mol. Its IUPAC name is iron;bis((2S)-5-oxopyrrolidine-2-carboxylic acid).

Molecular Properties

Compound Nameiron;bis((2S)-5-oxopyrrolidine-2-carboxylic acid)
PubChem CID90659612
Molecular FormulaC10H14FeN2O6
Molecular Weight314.08 g/mol
Exact Mass314.02
IUPAC Nameiron;bis((2S)-5-oxopyrrolidine-2-carboxylic acid)
SMILESO=C1CC[C@@H](C(=O)O)N1.O=C1CC[C@@H](C(=O)O)N1.[Fe]
InChIInChI=1S/2C5H7NO3.Fe/c2*7-4-2-1-3(6-4)5(8)9;/h2*3H,1-2H2,(H,6,7)(H,8,9);/t2*3-;/m00./s1
InChIKeyBDEZCLLXWQFLCA-QHTZZOMLSA-N
XLogP-1.30
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.08
LogP ≤ 5-1.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iron;bis((2S)-5-oxopyrrolidine-2-carboxylic acid)?
The IUPAC name of iron;bis((2S)-5-oxopyrrolidine-2-carboxylic acid) (CID 90659612) is iron;bis((2S)-5-oxopyrrolidine-2-carboxylic acid).
What is the SMILES notation for iron;bis((2S)-5-oxopyrrolidine-2-carboxylic acid)?
The canonical SMILES for iron;bis((2S)-5-oxopyrrolidine-2-carboxylic acid) is O=C1CC[C@@H](C(=O)O)N1.O=C1CC[C@@H](C(=O)O)N1.[Fe].
What is the InChIKey of iron;bis((2S)-5-oxopyrrolidine-2-carboxylic acid)?
The InChIKey is BDEZCLLXWQFLCA-QHTZZOMLSA-N. The full InChI is InChI=1S/2C5H7NO3.Fe/c2*7-4-2-1-3(6-4)5(8)9;/h2*3H,1-2H2,(H,6,7)(H,8,9);/t2*3-;/m00./s1.
What are the key properties of iron;bis((2S)-5-oxopyrrolidine-2-carboxylic acid)?
iron;bis((2S)-5-oxopyrrolidine-2-carboxylic acid) has a molecular weight of 314.08 g/mol, XLogP of -1.30, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iron;bis((2S)-5-oxopyrrolidine-2-carboxylic acid) is sourced from PubChem (CID 90659612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).