1-[(2R,3S)-2-hydroperoxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate

C8H10Cl3NO6 — CID 88690376

IUPAC1-[(2R,3S)-2-hydroperoxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
SMILESCC(OC(=O)OCC(Cl)(Cl)Cl)[C@@H]1C(=O)N[C@@H]1OO
InChIInChI=1S/C8H10Cl3NO6/c1-3(4-5(13)12-6(4)18-15)17-7(14)16-2-8(9,10)11/h3-4,6,15H,2H2,1H3,(H,12,13)/t3?,4-,6-/m1/s1
InChIKeyYSGSPSCVEIFEHU-WVOWXROLSA-N
MW322.53 g/mol
LogP1.46
Rot. Bonds4

About 1-[(2R,3S)-2-hydroperoxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate

1-[(2R,3S)-2-hydroperoxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate (PubChem CID 88690376) has the molecular formula C8H10Cl3NO6 and a molecular weight of 322.53 g/mol. Its IUPAC name is 1-[(2R,3S)-2-hydroperoxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate.

Molecular Properties

Compound Name1-[(2R,3S)-2-hydroperoxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
PubChem CID88690376
Molecular FormulaC8H10Cl3NO6
Molecular Weight322.53 g/mol
Exact Mass320.96
IUPAC Name1-[(2R,3S)-2-hydroperoxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
SMILESCC(OC(=O)OCC(Cl)(Cl)Cl)[C@@H]1C(=O)N[C@@H]1OO
InChIInChI=1S/C8H10Cl3NO6/c1-3(4-5(13)12-6(4)18-15)17-7(14)16-2-8(9,10)11/h3-4,6,15H,2H2,1H3,(H,12,13)/t3?,4-,6-/m1/s1
InChIKeyYSGSPSCVEIFEHU-WVOWXROLSA-N
XLogP1.46
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
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 1-[(2R,3S)-2-hydroperoxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The IUPAC name of 1-[(2R,3S)-2-hydroperoxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate (CID 88690376) is 1-[(2R,3S)-2-hydroperoxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate.
What is the SMILES notation for 1-[(2R,3S)-2-hydroperoxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The canonical SMILES for 1-[(2R,3S)-2-hydroperoxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate is CC(OC(=O)OCC(Cl)(Cl)Cl)[C@@H]1C(=O)N[C@@H]1OO.
What is the InChIKey of 1-[(2R,3S)-2-hydroperoxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The InChIKey is YSGSPSCVEIFEHU-WVOWXROLSA-N. The full InChI is InChI=1S/C8H10Cl3NO6/c1-3(4-5(13)12-6(4)18-15)17-7(14)16-2-8(9,10)11/h3-4,6,15H,2H2,1H3,(H,12,13)/t3?,4-,6-/m1/s1.
What are the key properties of 1-[(2R,3S)-2-hydroperoxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
1-[(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, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-2-hydroperoxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate is sourced from PubChem (CID 88690376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).