tert-butyl 3-[[3-(2-bromophenyl)phenoxy]methyl]azetidine-1-carboxylate

C21H24BrNO3 — CID 166449836

IUPACtert-butyl 3-[[3-(2-bromophenyl)phenoxy]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COc2cccc(-c3ccccc3Br)c2)C1
InChIInChI=1S/C21H24BrNO3/c1-21(2,3)26-20(24)23-12-15(13-23)14-25-17-8-6-7-16(11-17)18-9-4-5-10-19(18)22/h4-11,15H,12-14H2,1-3H3
InChIKeyNFMLCRUCBNOMBA-UHFFFAOYSA-N
MW418.33 g/mol
LogP5.36
Rot. Bonds4

About tert-butyl 3-[[3-(2-bromophenyl)phenoxy]methyl]azetidine-1-carboxylate

tert-butyl 3-[[3-(2-bromophenyl)phenoxy]methyl]azetidine-1-carboxylate (PubChem CID 166449836) has the molecular formula C21H24BrNO3 and a molecular weight of 418.33 g/mol. Its IUPAC name is tert-butyl 3-[[3-(2-bromophenyl)phenoxy]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-(2-bromophenyl)phenoxy]methyl]azetidine-1-carboxylate
PubChem CID166449836
Molecular FormulaC21H24BrNO3
Molecular Weight418.33 g/mol
Exact Mass417.09
IUPAC Nametert-butyl 3-[[3-(2-bromophenyl)phenoxy]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COc2cccc(-c3ccccc3Br)c2)C1
InChIInChI=1S/C21H24BrNO3/c1-21(2,3)26-20(24)23-12-15(13-23)14-25-17-8-6-7-16(11-17)18-9-4-5-10-19(18)22/h4-11,15H,12-14H2,1-3H3
InChIKeyNFMLCRUCBNOMBA-UHFFFAOYSA-N
XLogP5.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.33
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate
CID 155798187
tert-butyl 3-[(4-bromo-3,5-difluorophenoxy)methyl]azetidine-1-carboxylate
CID 142712797
tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271449
tert-butyl 3-[(3,5-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271451
tert-butyl 3-[(3-amino-5-bromophenoxy)methyl]azetidine-1-carboxylate
CID 166594011
tert-butyl 3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)azetidine-1-carboxylate
CID 134226495
tert-butyl 3-[(2-bromo-4-iodophenoxy)methyl]azetidine-1-carboxylate
CID 165412323
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
tert-butyl 3-[(4-amino-2-bromo-6-fluorophenoxy)methyl]azetidine-1-carboxylate
CID 138985880
tert-butyl 3-[(6-amino-2-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 18771787
tert-butyl 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]azetidine-1-carboxylate
CID 164888669

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(2-bromophenyl)phenoxy]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-(2-bromophenyl)phenoxy]methyl]azetidine-1-carboxylate (CID 166449836) is tert-butyl 3-[[3-(2-bromophenyl)phenoxy]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-(2-bromophenyl)phenoxy]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-(2-bromophenyl)phenoxy]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(COc2cccc(-c3ccccc3Br)c2)C1.
What is the InChIKey of tert-butyl 3-[[3-(2-bromophenyl)phenoxy]methyl]azetidine-1-carboxylate?
The InChIKey is NFMLCRUCBNOMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO3/c1-21(2,3)26-20(24)23-12-15(13-23)14-25-17-8-6-7-16(11-17)18-9-4-5-10-19(18)22/h4-11,15H,12-14H2,1-3H3.
What are the key properties of tert-butyl 3-[[3-(2-bromophenyl)phenoxy]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[3-(2-bromophenyl)phenoxy]methyl]azetidine-1-carboxylate has a molecular weight of 418.33 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-(2-bromophenyl)phenoxy]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 166449836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).