propan-2-yl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate

C9H14F3NO3 — CID 123161717

IUPACpropan-2-yl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate
SMILESCC(C)OC(=O)N1CC(OCC(F)(F)F)C1
InChIInChI=1S/C9H14F3NO3/c1-6(2)16-8(14)13-3-7(4-13)15-5-9(10,11)12/h6-7H,3-5H2,1-2H3
InChIKeyJLQGGVOIUIJZGO-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.79
Rot. Bonds3

About propan-2-yl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate

propan-2-yl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate (PubChem CID 123161717) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is propan-2-yl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate
PubChem CID123161717
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Namepropan-2-yl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate
SMILESCC(C)OC(=O)N1CC(OCC(F)(F)F)C1
InChIInChI=1S/C9H14F3NO3/c1-6(2)16-8(14)13-3-7(4-13)15-5-9(10,11)12/h6-7H,3-5H2,1-2H3
InChIKeyJLQGGVOIUIJZGO-UHFFFAOYSA-N
XLogP1.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze propan-2-yl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate 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 propan-2-yl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate?
The IUPAC name of propan-2-yl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate (CID 123161717) is propan-2-yl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate?
The canonical SMILES for propan-2-yl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate is CC(C)OC(=O)N1CC(OCC(F)(F)F)C1.
What is the InChIKey of propan-2-yl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate?
The InChIKey is JLQGGVOIUIJZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-6(2)16-8(14)13-3-7(4-13)15-5-9(10,11)12/h6-7H,3-5H2,1-2H3.
What are the key properties of propan-2-yl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate?
propan-2-yl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate has a molecular weight of 241.21 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate is sourced from PubChem (CID 123161717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).