tert-butyl 3-[[3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate

C16H20F3NO3 — CID 122200025

IUPACtert-butyl 3-[[3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H20F3NO3/c1-15(2,3)23-14(21)20-8-13(9-20)22-10-11-5-4-6-12(7-11)16(17,18)19/h4-7,13H,8-10H2,1-3H3
InChIKeyVNONBLFVZGYPNV-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.84
Rot. Bonds3

About tert-butyl 3-[[3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate

tert-butyl 3-[[3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate (PubChem CID 122200025) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is tert-butyl 3-[[3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate
PubChem CID122200025
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Nametert-butyl 3-[[3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H20F3NO3/c1-15(2,3)23-14(21)20-8-13(9-20)22-10-11-5-4-6-12(7-11)16(17,18)19/h4-7,13H,8-10H2,1-3H3
InChIKeyVNONBLFVZGYPNV-UHFFFAOYSA-N
XLogP3.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate (CID 122200025) is tert-butyl 3-[[3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(OCc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of tert-butyl 3-[[3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate?
The InChIKey is VNONBLFVZGYPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO3/c1-15(2,3)23-14(21)20-8-13(9-20)22-10-11-5-4-6-12(7-11)16(17,18)19/h4-7,13H,8-10H2,1-3H3.
What are the key properties of tert-butyl 3-[[3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate?
tert-butyl 3-[[3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate has a molecular weight of 331.33 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate is sourced from PubChem (CID 122200025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).