2-[(2R,3S)-2-hydroperoxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate

C8H10Cl3NO6 — CID 88755304

IUPAC2-[(2R,3S)-2-hydroperoxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
SMILESO=C(OCC[C@@H]1C(=O)N[C@@H]1OO)OCC(Cl)(Cl)Cl
InChIInChI=1S/C8H10Cl3NO6/c9-8(10,11)3-17-7(14)16-2-1-4-5(13)12-6(4)18-15/h4,6,15H,1-3H2,(H,12,13)/t4-,6-/m1/s1
InChIKeySLMGWNIKKNPHJX-INEUFUBQSA-N
MW322.53 g/mol
LogP1.46
Rot. Bonds5

About 2-[(2R,3S)-2-hydroperoxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate

2-[(2R,3S)-2-hydroperoxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate (PubChem CID 88755304) has the molecular formula C8H10Cl3NO6 and a molecular weight of 322.53 g/mol. Its IUPAC name is 2-[(2R,3S)-2-hydroperoxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate.

Molecular Properties

Compound Name2-[(2R,3S)-2-hydroperoxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
PubChem CID88755304
Molecular FormulaC8H10Cl3NO6
Molecular Weight322.53 g/mol
Exact Mass320.96
IUPAC Name2-[(2R,3S)-2-hydroperoxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
SMILESO=C(OCC[C@@H]1C(=O)N[C@@H]1OO)OCC(Cl)(Cl)Cl
InChIInChI=1S/C8H10Cl3NO6/c9-8(10,11)3-17-7(14)16-2-1-4-5(13)12-6(4)18-15/h4,6,15H,1-3H2,(H,12,13)/t4-,6-/m1/s1
InChIKeySLMGWNIKKNPHJX-INEUFUBQSA-N
XLogP1.46
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.53
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 2-[(2R,3S)-2-hydroperoxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The IUPAC name of 2-[(2R,3S)-2-hydroperoxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate (CID 88755304) is 2-[(2R,3S)-2-hydroperoxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate.
What is the SMILES notation for 2-[(2R,3S)-2-hydroperoxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The canonical SMILES for 2-[(2R,3S)-2-hydroperoxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate is O=C(OCC[C@@H]1C(=O)N[C@@H]1OO)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2-[(2R,3S)-2-hydroperoxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The InChIKey is SLMGWNIKKNPHJX-INEUFUBQSA-N. The full InChI is InChI=1S/C8H10Cl3NO6/c9-8(10,11)3-17-7(14)16-2-1-4-5(13)12-6(4)18-15/h4,6,15H,1-3H2,(H,12,13)/t4-,6-/m1/s1.
What are the key properties of 2-[(2R,3S)-2-hydroperoxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
2-[(2R,3S)-2-hydroperoxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate has a molecular weight of 322.53 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-2-hydroperoxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate is sourced from PubChem (CID 88755304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).