tert-butyl 3-[(4-amino-2-bromo-6-fluorophenoxy)methyl]azetidine-1-carboxylate

C15H20BrFN2O3 — CID 138985880

IUPACtert-butyl 3-[(4-amino-2-bromo-6-fluorophenoxy)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COc2c(F)cc(N)cc2Br)C1
InChIInChI=1S/C15H20BrFN2O3/c1-15(2,3)22-14(20)19-6-9(7-19)8-21-13-11(16)4-10(18)5-12(13)17/h4-5,9H,6-8,18H2,1-3H3
InChIKeyPAVKNEKOXBYMOU-UHFFFAOYSA-N
MW375.24 g/mol
LogP3.42
Rot. Bonds3

About tert-butyl 3-[(4-amino-2-bromo-6-fluorophenoxy)methyl]azetidine-1-carboxylate

tert-butyl 3-[(4-amino-2-bromo-6-fluorophenoxy)methyl]azetidine-1-carboxylate (PubChem CID 138985880) has the molecular formula C15H20BrFN2O3 and a molecular weight of 375.24 g/mol. Its IUPAC name is tert-butyl 3-[(4-amino-2-bromo-6-fluorophenoxy)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-amino-2-bromo-6-fluorophenoxy)methyl]azetidine-1-carboxylate
PubChem CID138985880
Molecular FormulaC15H20BrFN2O3
Molecular Weight375.24 g/mol
Exact Mass374.06
IUPAC Nametert-butyl 3-[(4-amino-2-bromo-6-fluorophenoxy)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COc2c(F)cc(N)cc2Br)C1
InChIInChI=1S/C15H20BrFN2O3/c1-15(2,3)22-14(20)19-6-9(7-19)8-21-13-11(16)4-10(18)5-12(13)17/h4-5,9H,6-8,18H2,1-3H3
InChIKeyPAVKNEKOXBYMOU-UHFFFAOYSA-N
XLogP3.42
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(2-amino-6-bromo-4-methylphenoxy)methyl]azetidine-1-carboxylate
CID 146035522
tert-butyl 3-[(4-bromo-3,5-difluorophenoxy)methyl]azetidine-1-carboxylate
CID 142712797
tert-butyl 3-[(2-amino-6-fluorophenoxy)methyl]azetidine-1-carboxylate
CID 155289011
tert-butyl 3-[(3-amino-5-bromophenoxy)methyl]azetidine-1-carboxylate
CID 166594011
tert-butyl 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]azetidine-1-carboxylate
CID 146035506
tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902538
tert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate
CID 155798187
tert-butyl 3-[(2-bromo-4-iodophenoxy)methyl]azetidine-1-carboxylate
CID 165412323
tert-butyl 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]azetidine-1-carboxylate
CID 164888669
tert-butyl 3-[(3,5-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271451
tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane
CID 142405797
tert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate
CID 118110910

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-amino-2-bromo-6-fluorophenoxy)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-amino-2-bromo-6-fluorophenoxy)methyl]azetidine-1-carboxylate (CID 138985880) is tert-butyl 3-[(4-amino-2-bromo-6-fluorophenoxy)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-amino-2-bromo-6-fluorophenoxy)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-amino-2-bromo-6-fluorophenoxy)methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(COc2c(F)cc(N)cc2Br)C1.
What is the InChIKey of tert-butyl 3-[(4-amino-2-bromo-6-fluorophenoxy)methyl]azetidine-1-carboxylate?
The InChIKey is PAVKNEKOXBYMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2O3/c1-15(2,3)22-14(20)19-6-9(7-19)8-21-13-11(16)4-10(18)5-12(13)17/h4-5,9H,6-8,18H2,1-3H3.
What are the key properties of tert-butyl 3-[(4-amino-2-bromo-6-fluorophenoxy)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(4-amino-2-bromo-6-fluorophenoxy)methyl]azetidine-1-carboxylate has a molecular weight of 375.24 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-amino-2-bromo-6-fluorophenoxy)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 138985880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).