[3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate

C10H14Cl3NO5 — CID 151209330

IUPAC[3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate
SMILESCC(=O)OC1NCC1C(C)OC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H14Cl3NO5/c1-5(7-3-14-8(7)19-6(2)15)18-9(16)17-4-10(11,12)13/h5,7-8,14H,3-4H2,1-2H3
InChIKeyNJYFTIIVGLYJMF-UHFFFAOYSA-N
MW334.58 g/mol
LogP2.01
Rot. Bonds4

About [3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate

[3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate (PubChem CID 151209330) has the molecular formula C10H14Cl3NO5 and a molecular weight of 334.58 g/mol. Its IUPAC name is [3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate.

Molecular Properties

Compound Name[3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate
PubChem CID151209330
Molecular FormulaC10H14Cl3NO5
Molecular Weight334.58 g/mol
Exact Mass332.99
IUPAC Name[3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate
SMILESCC(=O)OC1NCC1C(C)OC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H14Cl3NO5/c1-5(7-3-14-8(7)19-6(2)15)18-9(16)17-4-10(11,12)13/h5,7-8,14H,3-4H2,1-2H3
InChIKeyNJYFTIIVGLYJMF-UHFFFAOYSA-N
XLogP2.01
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.58
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate?
The IUPAC name of [3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate (CID 151209330) is [3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate.
What is the SMILES notation for [3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate?
The canonical SMILES for [3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate is CC(=O)OC1NCC1C(C)OC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of [3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate?
The InChIKey is NJYFTIIVGLYJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl3NO5/c1-5(7-3-14-8(7)19-6(2)15)18-9(16)17-4-10(11,12)13/h5,7-8,14H,3-4H2,1-2H3.
What are the key properties of [3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate?
[3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate has a molecular weight of 334.58 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate is sourced from PubChem (CID 151209330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).