[(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate

C10H12Cl3NO6 — CID 56621527

IUPAC[(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate
SMILESCC(=O)O[C@H]1NC(=O)[C@H]1CCOC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3NO6/c1-5(15)20-8-6(7(16)14-8)2-3-18-9(17)19-4-10(11,12)13/h6,8H,2-4H2,1H3,(H,14,16)/t6-,8-/m1/s1
InChIKeyITUHYCZKQKCYDS-HTRCEHHLSA-N
MW348.57 g/mol
LogP1.54
Rot. Bonds5

About [(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate

[(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate (PubChem CID 56621527) has the molecular formula C10H12Cl3NO6 and a molecular weight of 348.57 g/mol. Its IUPAC name is [(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate
PubChem CID56621527
Molecular FormulaC10H12Cl3NO6
Molecular Weight348.57 g/mol
Exact Mass346.97
IUPAC Name[(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate
SMILESCC(=O)O[C@H]1NC(=O)[C@H]1CCOC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3NO6/c1-5(15)20-8-6(7(16)14-8)2-3-18-9(17)19-4-10(11,12)13/h6,8H,2-4H2,1H3,(H,14,16)/t6-,8-/m1/s1
InChIKeyITUHYCZKQKCYDS-HTRCEHHLSA-N
XLogP1.54
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.57
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate?
The IUPAC name of [(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate (CID 56621527) is [(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate.
What is the SMILES notation for [(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate?
The canonical SMILES for [(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate is CC(=O)O[C@H]1NC(=O)[C@H]1CCOC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate?
The InChIKey is ITUHYCZKQKCYDS-HTRCEHHLSA-N. The full InChI is InChI=1S/C10H12Cl3NO6/c1-5(15)20-8-6(7(16)14-8)2-3-18-9(17)19-4-10(11,12)13/h6,8H,2-4H2,1H3,(H,14,16)/t6-,8-/m1/s1.
What are the key properties of [(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate?
[(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate has a molecular weight of 348.57 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate is sourced from PubChem (CID 56621527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).