(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboperoxoic acid

C11H11NO5 — CID 59131647

IUPAC(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboperoxoic acid
SMILESO=C1N[C@@H](Cc2ccccc2)[C@@H](C(=O)OO)O1
InChIInChI=1S/C11H11NO5/c13-10(17-15)9-8(12-11(14)16-9)6-7-4-2-1-3-5-7/h1-5,8-9,15H,6H2,(H,12,14)/t8-,9-/m0/s1
InChIKeyZJOPRNAXGPCJDG-IUCAKERBSA-N
MW237.21 g/mol
LogP0.72
Rot. Bonds3

About (4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboperoxoic acid

(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboperoxoic acid (PubChem CID 59131647) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is (4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboperoxoic acid.

Molecular Properties

Compound Name(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboperoxoic acid
PubChem CID59131647
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboperoxoic acid
SMILESO=C1N[C@@H](Cc2ccccc2)[C@@H](C(=O)OO)O1
InChIInChI=1S/C11H11NO5/c13-10(17-15)9-8(12-11(14)16-9)6-7-4-2-1-3-5-7/h1-5,8-9,15H,6H2,(H,12,14)/t8-,9-/m0/s1
InChIKeyZJOPRNAXGPCJDG-IUCAKERBSA-N
XLogP0.72
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboperoxoic acid?
The IUPAC name of (4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboperoxoic acid (CID 59131647) is (4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboperoxoic acid.
What is the SMILES notation for (4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboperoxoic acid?
The canonical SMILES for (4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboperoxoic acid is O=C1N[C@@H](Cc2ccccc2)[C@@H](C(=O)OO)O1.
What is the InChIKey of (4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboperoxoic acid?
The InChIKey is ZJOPRNAXGPCJDG-IUCAKERBSA-N. The full InChI is InChI=1S/C11H11NO5/c13-10(17-15)9-8(12-11(14)16-9)6-7-4-2-1-3-5-7/h1-5,8-9,15H,6H2,(H,12,14)/t8-,9-/m0/s1.
What are the key properties of (4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboperoxoic acid?
(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboperoxoic acid has a molecular weight of 237.21 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboperoxoic acid is sourced from PubChem (CID 59131647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).