methyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine-2-carboxylate

C9H14F3NO3 — CID 112581477

IUPACmethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1CCOCC(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-15-8(14)7-2-3-13(7)4-5-16-6-9(10,11)12/h7H,2-6H2,1H3
InChIKeyWUHXQGQLWFPICH-UHFFFAOYSA-N
MW241.21 g/mol
LogP0.81
Rot. Bonds5

About methyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine-2-carboxylate

methyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine-2-carboxylate (PubChem CID 112581477) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is methyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine-2-carboxylate
PubChem CID112581477
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Namemethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1CCOCC(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-15-8(14)7-2-3-13(7)4-5-16-6-9(10,11)12/h7H,2-6H2,1H3
InChIKeyWUHXQGQLWFPICH-UHFFFAOYSA-N
XLogP0.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylate
CID 81003157
methyl 1-[2-(1-methylpiperidin-4-yl)ethyl]azetidine-2-carboxylate
CID 114517132
methyl 1-(2-methylsulfonylethyl)azetidine-2-carboxylate
CID 112581234
methyl 1-(4-propan-2-yloxybutyl)azetidine-2-carboxylate
CID 106003667
methyl 1-(2-sulfamoylethyl)azetidine-2-carboxylate
CID 112581200
4-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carboxylic acid
CID 114431889
methyl (2R)-1-(2-fluoroethyl)piperidine-2-carboxylate
CID 80602594
methyl (2R)-1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-2-carboxylate
CID 104891377
methyl 1-(2-phenylethyl)azetidine-2-carboxylate
CID 4196688
methyl 1-(cyclopentylmethyl)azetidine-2-carboxylate
CID 112581184
methyl 1-(cyclobutylmethyl)azetidine-2-carboxylate
CID 112581178
methyl (2R)-1-(2-chloroethyl)pyrrolidine-2-carboxylate
CID 121475348

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine-2-carboxylate?
The IUPAC name of methyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine-2-carboxylate (CID 112581477) is methyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine-2-carboxylate is COC(=O)C1CCN1CCOCC(F)(F)F.
What is the InChIKey of methyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine-2-carboxylate?
The InChIKey is WUHXQGQLWFPICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-15-8(14)7-2-3-13(7)4-5-16-6-9(10,11)12/h7H,2-6H2,1H3.
What are the key properties of methyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine-2-carboxylate?
methyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine-2-carboxylate has a molecular weight of 241.21 g/mol, XLogP of 0.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine-2-carboxylate is sourced from PubChem (CID 112581477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).