tert-butyl 3-[[2-[4-bromo-3-(trifluoromethyl)phenoxy]acetyl]amino]azetidine-1-carboxylate

C17H20BrF3N2O4 — CID 155293583

IUPACtert-butyl 3-[[2-[4-bromo-3-(trifluoromethyl)phenoxy]acetyl]amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)COc2ccc(Br)c(C(F)(F)F)c2)C1
InChIInChI=1S/C17H20BrF3N2O4/c1-16(2,3)27-15(25)23-7-10(8-23)22-14(24)9-26-11-4-5-13(18)12(6-11)17(19,20)21/h4-6,10H,7-9H2,1-3H3,(H,22,24)
InChIKeyNLPOGDHIHRGROF-UHFFFAOYSA-N
MW453.26 g/mol
LogP3.58
Rot. Bonds4

About tert-butyl 3-[[2-[4-bromo-3-(trifluoromethyl)phenoxy]acetyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[2-[4-bromo-3-(trifluoromethyl)phenoxy]acetyl]amino]azetidine-1-carboxylate (PubChem CID 155293583) has the molecular formula C17H20BrF3N2O4 and a molecular weight of 453.26 g/mol. Its IUPAC name is tert-butyl 3-[[2-[4-bromo-3-(trifluoromethyl)phenoxy]acetyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[4-bromo-3-(trifluoromethyl)phenoxy]acetyl]amino]azetidine-1-carboxylate
PubChem CID155293583
Molecular FormulaC17H20BrF3N2O4
Molecular Weight453.26 g/mol
Exact Mass452.06
IUPAC Nametert-butyl 3-[[2-[4-bromo-3-(trifluoromethyl)phenoxy]acetyl]amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)COc2ccc(Br)c(C(F)(F)F)c2)C1
InChIInChI=1S/C17H20BrF3N2O4/c1-16(2,3)27-15(25)23-7-10(8-23)22-14(24)9-26-11-4-5-13(18)12(6-11)17(19,20)21/h4-6,10H,7-9H2,1-3H3,(H,22,24)
InChIKeyNLPOGDHIHRGROF-UHFFFAOYSA-N
XLogP3.58
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.26
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[4-bromo-3-(trifluoromethyl)phenoxy]acetyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[4-bromo-3-(trifluoromethyl)phenoxy]acetyl]amino]azetidine-1-carboxylate (CID 155293583) is tert-butyl 3-[[2-[4-bromo-3-(trifluoromethyl)phenoxy]acetyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[4-bromo-3-(trifluoromethyl)phenoxy]acetyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[4-bromo-3-(trifluoromethyl)phenoxy]acetyl]amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NC(=O)COc2ccc(Br)c(C(F)(F)F)c2)C1.
What is the InChIKey of tert-butyl 3-[[2-[4-bromo-3-(trifluoromethyl)phenoxy]acetyl]amino]azetidine-1-carboxylate?
The InChIKey is NLPOGDHIHRGROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrF3N2O4/c1-16(2,3)27-15(25)23-7-10(8-23)22-14(24)9-26-11-4-5-13(18)12(6-11)17(19,20)21/h4-6,10H,7-9H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl 3-[[2-[4-bromo-3-(trifluoromethyl)phenoxy]acetyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[2-[4-bromo-3-(trifluoromethyl)phenoxy]acetyl]amino]azetidine-1-carboxylate has a molecular weight of 453.26 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[4-bromo-3-(trifluoromethyl)phenoxy]acetyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 155293583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).