barium(2+);bis((2S)-5-oxopyrrolidine-2-carboxylate)

C10H12BaN2O6 — CID 14559050

IUPACbarium(2+);bis((2S)-5-oxopyrrolidine-2-carboxylate)
SMILESO=C1CC[C@@H](C(=O)[O-])N1.O=C1CC[C@@H](C(=O)[O-])N1.[Ba+2]
InChIInChI=1S/2C5H7NO3.Ba/c2*7-4-2-1-3(6-4)5(8)9;/h2*3H,1-2H2,(H,6,7)(H,8,9);/q;;+2/p-2/t2*3-;/m00./s1
InChIKeyWHSQXGSLLYMUIG-QHTZZOMLSA-L
MW393.54 g/mol
LogP-4.35
Rot. Bonds2

About barium(2+);bis((2S)-5-oxopyrrolidine-2-carboxylate)

barium(2+);bis((2S)-5-oxopyrrolidine-2-carboxylate) (PubChem CID 14559050) has the molecular formula C10H12BaN2O6 and a molecular weight of 393.54 g/mol. Its IUPAC name is barium(2+);bis((2S)-5-oxopyrrolidine-2-carboxylate).

Molecular Properties

Compound Namebarium(2+);bis((2S)-5-oxopyrrolidine-2-carboxylate)
PubChem CID14559050
Molecular FormulaC10H12BaN2O6
Molecular Weight393.54 g/mol
Exact Mass393.97
IUPAC Namebarium(2+);bis((2S)-5-oxopyrrolidine-2-carboxylate)
SMILESO=C1CC[C@@H](C(=O)[O-])N1.O=C1CC[C@@H](C(=O)[O-])N1.[Ba+2]
InChIInChI=1S/2C5H7NO3.Ba/c2*7-4-2-1-3(6-4)5(8)9;/h2*3H,1-2H2,(H,6,7)(H,8,9);/q;;+2/p-2/t2*3-;/m00./s1
InChIKeyWHSQXGSLLYMUIG-QHTZZOMLSA-L
XLogP-4.35
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 5-4.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of barium(2+);bis((2S)-5-oxopyrrolidine-2-carboxylate)?
The IUPAC name of barium(2+);bis((2S)-5-oxopyrrolidine-2-carboxylate) (CID 14559050) is barium(2+);bis((2S)-5-oxopyrrolidine-2-carboxylate).
What is the SMILES notation for barium(2+);bis((2S)-5-oxopyrrolidine-2-carboxylate)?
The canonical SMILES for barium(2+);bis((2S)-5-oxopyrrolidine-2-carboxylate) is O=C1CC[C@@H](C(=O)[O-])N1.O=C1CC[C@@H](C(=O)[O-])N1.[Ba+2].
What is the InChIKey of barium(2+);bis((2S)-5-oxopyrrolidine-2-carboxylate)?
The InChIKey is WHSQXGSLLYMUIG-QHTZZOMLSA-L. The full InChI is InChI=1S/2C5H7NO3.Ba/c2*7-4-2-1-3(6-4)5(8)9;/h2*3H,1-2H2,(H,6,7)(H,8,9);/q;;+2/p-2/t2*3-;/m00./s1.
What are the key properties of barium(2+);bis((2S)-5-oxopyrrolidine-2-carboxylate)?
barium(2+);bis((2S)-5-oxopyrrolidine-2-carboxylate) has a molecular weight of 393.54 g/mol, XLogP of -4.35, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis((2S)-5-oxopyrrolidine-2-carboxylate) is sourced from PubChem (CID 14559050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).